2-(thian-2-yl)-1H-pyrimidine-6-thione

C9H12N2S2 — CID 106476404

IUPAC2-(thian-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C2CCCCS2)[nH]1
InChIInChI=1S/C9H12N2S2/c12-8-4-5-10-9(11-8)7-3-1-2-6-13-7/h4-5,7H,1-3,6H2,(H,10,11,12)
InChIKeyJRRNVTGLNZVZRW-UHFFFAOYSA-N
MW212.34 g/mol
LogP3.10
Rot. Bonds1

About 2-(thian-2-yl)-1H-pyrimidine-6-thione

2-(thian-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106476404) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is 2-(thian-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(thian-2-yl)-1H-pyrimidine-6-thione
PubChem CID106476404
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC Name2-(thian-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C2CCCCS2)[nH]1
InChIInChI=1S/C9H12N2S2/c12-8-4-5-10-9(11-8)7-3-1-2-6-13-7/h4-5,7H,1-3,6H2,(H,10,11,12)
InChIKeyJRRNVTGLNZVZRW-UHFFFAOYSA-N
XLogP3.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(thian-2-yl)-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-(thian-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(thian-2-yl)-1H-pyrimidine-6-thione (CID 106476404) is 2-(thian-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(thian-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(thian-2-yl)-1H-pyrimidine-6-thione is S=c1ccnc(C2CCCCS2)[nH]1.
What is the InChIKey of 2-(thian-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is JRRNVTGLNZVZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S2/c12-8-4-5-10-9(11-8)7-3-1-2-6-13-7/h4-5,7H,1-3,6H2,(H,10,11,12).
What are the key properties of 2-(thian-2-yl)-1H-pyrimidine-6-thione?
2-(thian-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 212.34 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).