EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20940454

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20940454


InChI Key	NKSOMTCINVNMER-UHFFFAOYSA-N
Smiles	[Cl-].S(C(N)=[NH2+])CCCC
InChI	InChI=1/C5H12N2S.ClH/c1-2-3-4-8-5(6)7;/h2-4H2,1H3,(H3,6,7);1H

InChI Key

NKSOMTCINVNMER-UHFFFAOYSA-N

Smiles

[Cl-].S(C(N)=[NH2+])CCCC

InChI

InChI=1/C5H12N2S.ClH/c1-2-3-4-8-5(6)7;/h2-4H2,1H3,(H3,6,7);1H

Property Name	Value
Molecular Formula	C5H12N2S
Molecular Weight	168.05
AlogP	1.83
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	49.87
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C5H12N2S

Molecular Weight

168.05

AlogP

1.83

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

49.87

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	18939-69-0
NORMAN SUSDAT
PubChem	87862

Resources

Reference

CAS NUMBER

18939-69-0

NORMAN SUSDAT

PubChem

87862

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-BUTYLISOTHIOURONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References