EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XA8M4S5AYA
EPA CompTox	DTXSID20143347

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XA8M4S5AYA

EPA CompTox

DTXSID20143347


InChI Key	AHAIUNAIAHSWPG-UHFFFAOYSA-N
Smiles	CSC1=NC(=CC(=N1)N)N
InChI	InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)

InChI Key

AHAIUNAIAHSWPG-UHFFFAOYSA-N

Smiles

CSC1=NC(=CC(=N1)N)N

InChI

InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)

Property Name	Value
Molecular Formula	C5H8N4S1
Molecular Weight	156.05
AlogP	0.19
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	78.55
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C5H8N4S1

Molecular Weight

156.05

AlogP

0.19

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

78.55

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	1005-39-6
NORMAN SUSDAT
FDA SRS	XA8M4S5AYA
PubChem	70497
ChemSpider	63670.0

Resources

Reference

CAS NUMBER

1005-39-6

NORMAN SUSDAT

FDA SRS

XA8M4S5AYA

PubChem

70497

ChemSpider

63670.0

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-METHYLTHIOPYRIMIDINE-4,6-DIAMINE

Structure

Physicochemical Descriptors

Cross References