(2,4-diaminopyrimidin-5-yl)methanethiol

C5H8N4S — CID 141014198

IUPAC(2,4-diaminopyrimidin-5-yl)methanethiol
SMILESNc1ncc(CS)c(N)n1
InChIInChI=1S/C5H8N4S/c6-4-3(2-10)1-8-5(7)9-4/h1,10H,2H2,(H4,6,7,8,9)
InChIKeyUFKRTGKYWXXDOB-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.07
Rot. Bonds1

About (2,4-diaminopyrimidin-5-yl)methanethiol

(2,4-diaminopyrimidin-5-yl)methanethiol (PubChem CID 141014198) has the molecular formula C5H8N4S and a molecular weight of 156.21 g/mol. Its IUPAC name is (2,4-diaminopyrimidin-5-yl)methanethiol.

Molecular Properties

Compound Name(2,4-diaminopyrimidin-5-yl)methanethiol
PubChem CID141014198
Molecular FormulaC5H8N4S
Molecular Weight156.21 g/mol
Exact Mass156.05
IUPAC Name(2,4-diaminopyrimidin-5-yl)methanethiol
SMILESNc1ncc(CS)c(N)n1
InChIInChI=1S/C5H8N4S/c6-4-3(2-10)1-8-5(7)9-4/h1,10H,2H2,(H4,6,7,8,9)
InChIKeyUFKRTGKYWXXDOB-UHFFFAOYSA-N
XLogP0.07
TPSA77.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2,4-diaminopyrimidin-5-yl)methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-iodoethyl)pyrimidine-2,4-diamine
CID 130205960
5-(oxetan-3-ylmethyl)pyrimidine-2,4-diamine
CID 145385503
2-amino-3-(2,4-diaminopyrimidin-5-yl)propan-1-ol
CID 131098978
5-hexylpyrimidine-2,4-diamine
CID 23086565
5-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 10752197
5-(anilinomethyl)pyrimidine-2,4-diamine
CID 516692
5-(5-phenylpentyl)pyrimidine-2,4-diamine
CID 134120441
5-[(benzhydrylamino)methyl]pyrimidine-2,4-diamine
CID 22062977
5-(5-naphthalen-1-ylpentyl)pyrimidine-2,4-diamine
CID 15334563
2-[(2,4-diaminopyrimidin-5-yl)methyl-methylamino]acetic acid
CID 82213921
4-chloro-5-ethylpyrimidin-2-amine
CID 24903854
5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine
CID 46888181

Frequently Asked Questions

What is the IUPAC name of (2,4-diaminopyrimidin-5-yl)methanethiol?
The IUPAC name of (2,4-diaminopyrimidin-5-yl)methanethiol (CID 141014198) is (2,4-diaminopyrimidin-5-yl)methanethiol.
What is the SMILES notation for (2,4-diaminopyrimidin-5-yl)methanethiol?
The canonical SMILES for (2,4-diaminopyrimidin-5-yl)methanethiol is Nc1ncc(CS)c(N)n1.
What is the InChIKey of (2,4-diaminopyrimidin-5-yl)methanethiol?
The InChIKey is UFKRTGKYWXXDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4S/c6-4-3(2-10)1-8-5(7)9-4/h1,10H,2H2,(H4,6,7,8,9).
What are the key properties of (2,4-diaminopyrimidin-5-yl)methanethiol?
(2,4-diaminopyrimidin-5-yl)methanethiol has a molecular weight of 156.21 g/mol, XLogP of 0.07, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminopyrimidin-5-yl)methanethiol is sourced from PubChem (CID 141014198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).