2-chloro-1H-pyrimidine-6-thione

C4H3ClN2S — CID 45080351

IUPAC2-chloro-1H-pyrimidine-6-thione
SMILESS=c1ccnc(Cl)[nH]1
InChIInChI=1S/C4H3ClN2S/c5-4-6-2-1-3(8)7-4/h1-2H,(H,6,7,8)
InChIKeyVWKVTWGTAQAXRC-UHFFFAOYSA-N
MW146.60 g/mol
LogP1.79
Rot. Bonds

About 2-chloro-1H-pyrimidine-6-thione

2-chloro-1H-pyrimidine-6-thione (PubChem CID 45080351) has the molecular formula C4H3ClN2S and a molecular weight of 146.60 g/mol. Its IUPAC name is 2-chloro-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-chloro-1H-pyrimidine-6-thione
PubChem CID45080351
Molecular FormulaC4H3ClN2S
Molecular Weight146.60 g/mol
Exact Mass145.97
IUPAC Name2-chloro-1H-pyrimidine-6-thione
SMILESS=c1ccnc(Cl)[nH]1
InChIInChI=1S/C4H3ClN2S/c5-4-6-2-1-3(8)7-4/h1-2H,(H,6,7,8)
InChIKeyVWKVTWGTAQAXRC-UHFFFAOYSA-N
XLogP1.79
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.60
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-1H-pyrimidine-6-thione 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 2-chloro-1H-pyrimidine-6-thione?
The IUPAC name of 2-chloro-1H-pyrimidine-6-thione (CID 45080351) is 2-chloro-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-chloro-1H-pyrimidine-6-thione?
The canonical SMILES for 2-chloro-1H-pyrimidine-6-thione is S=c1ccnc(Cl)[nH]1.
What is the InChIKey of 2-chloro-1H-pyrimidine-6-thione?
The InChIKey is VWKVTWGTAQAXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2S/c5-4-6-2-1-3(8)7-4/h1-2H,(H,6,7,8).
What are the key properties of 2-chloro-1H-pyrimidine-6-thione?
2-chloro-1H-pyrimidine-6-thione has a molecular weight of 146.60 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1H-pyrimidine-6-thione is sourced from PubChem (CID 45080351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).