bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione

C13H14N4S3 — CID 59915551

IUPACbis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione
SMILESCc1cc(C)nc(SC(=S)Sc2nc(C)cc(C)n2)n1
InChIInChI=1S/C13H14N4S3/c1-7-5-8(2)15-11(14-7)19-13(18)20-12-16-9(3)6-10(4)17-12/h5-6H,1-4H3
InChIKeyABPRYKOGBQYHNM-UHFFFAOYSA-N
MW322.48 g/mol
LogP3.67
Rot. Bonds2

About bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione

bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione (PubChem CID 59915551) has the molecular formula C13H14N4S3 and a molecular weight of 322.48 g/mol. Its IUPAC name is bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione.

Molecular Properties

Compound Namebis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione
PubChem CID59915551
Molecular FormulaC13H14N4S3
Molecular Weight322.48 g/mol
Exact Mass322.04
IUPAC Namebis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione
SMILESCc1cc(C)nc(SC(=S)Sc2nc(C)cc(C)n2)n1
InChIInChI=1S/C13H14N4S3/c1-7-5-8(2)15-11(14-7)19-13(18)20-12-16-9(3)6-10(4)17-12/h5-6H,1-4H3
InChIKeyABPRYKOGBQYHNM-UHFFFAOYSA-N
XLogP3.67
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione 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 bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione?
The IUPAC name of bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione (CID 59915551) is bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione.
What is the SMILES notation for bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione?
The canonical SMILES for bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione is Cc1cc(C)nc(SC(=S)Sc2nc(C)cc(C)n2)n1.
What is the InChIKey of bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione?
The InChIKey is ABPRYKOGBQYHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S3/c1-7-5-8(2)15-11(14-7)19-13(18)20-12-16-9(3)6-10(4)17-12/h5-6H,1-4H3.
What are the key properties of bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione?
bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione has a molecular weight of 322.48 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methanethione is sourced from PubChem (CID 59915551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).