EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID401009368

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID401009368


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	PRLVTUNWOQKEAI-VKAVYKQESA-N
Smiles	CC(C)N1/C(=N/C(C)(C)C)/SCN(C1=O)C2=CC=CC=C2
InChI	InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-

InChI Key

PRLVTUNWOQKEAI-VKAVYKQESA-N

Smiles

CC(C)N1/C(=N/C(C)(C)C)/SCN(C1=O)C2=CC=CC=C2

InChI

InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-

Property Name	Value
Molecular Formula	C16H23N3O1S1
Molecular Weight	305.16
AlogP	4.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	35.91
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H23N3O1S1

Molecular Weight

305.16

AlogP

4.18

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

35.91

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	953030-84-7
NORMAN SUSDAT
PubChem	50367
ChemSpider	45678.0

Resources

Reference

CAS NUMBER

953030-84-7

NORMAN SUSDAT

PubChem

50367

ChemSpider

45678.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(2Z)-2-[(1,1-DIMETHYLETHYL)IMINO]TETRAHYDRO-3-(1-METHYLETHYL)-5-PHENYL-4H-1,3,5-THIADIAZIN-4-ONE

Structure

Physicochemical Descriptors

Cross References