4-aminopyrimidine-5-thiol

C4H5N3S — CID 91218144

IUPAC4-aminopyrimidine-5-thiol
SMILESNc1ncncc1S
InChIInChI=1S/C4H5N3S/c5-4-3(8)1-6-2-7-4/h1-2,8H,(H2,5,6,7)
InChIKeyXZTDWTSUTJPBMR-UHFFFAOYSA-N
MW127.17 g/mol
LogP0.35
Rot. Bonds

About 4-aminopyrimidine-5-thiol

4-aminopyrimidine-5-thiol (PubChem CID 91218144) has the molecular formula C4H5N3S and a molecular weight of 127.17 g/mol. Its IUPAC name is 4-aminopyrimidine-5-thiol.

Molecular Properties

Compound Name4-aminopyrimidine-5-thiol
PubChem CID91218144
Molecular FormulaC4H5N3S
Molecular Weight127.17 g/mol
Exact Mass127.02
IUPAC Name4-aminopyrimidine-5-thiol
SMILESNc1ncncc1S
InChIInChI=1S/C4H5N3S/c5-4-3(8)1-6-2-7-4/h1-2,8H,(H2,5,6,7)
InChIKeyXZTDWTSUTJPBMR-UHFFFAOYSA-N
XLogP0.35
TPSA51.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-aminopyrimidine-5-thiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-aminopyrimidine-5-thiol?
The IUPAC name of 4-aminopyrimidine-5-thiol (CID 91218144) is 4-aminopyrimidine-5-thiol.
What is the SMILES notation for 4-aminopyrimidine-5-thiol?
The canonical SMILES for 4-aminopyrimidine-5-thiol is Nc1ncncc1S.
What is the InChIKey of 4-aminopyrimidine-5-thiol?
The InChIKey is XZTDWTSUTJPBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S/c5-4-3(8)1-6-2-7-4/h1-2,8H,(H2,5,6,7).
What are the key properties of 4-aminopyrimidine-5-thiol?
4-aminopyrimidine-5-thiol has a molecular weight of 127.17 g/mol, XLogP of 0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminopyrimidine-5-thiol is sourced from PubChem (CID 91218144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).