6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C6H5N3S — CID 138676977

IUPAC6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]cnc(=S)c1C#N
InChIInChI=1S/C6H5N3S/c1-4-5(2-7)6(10)9-3-8-4/h3H,1H3,(H,8,9,10)
InChIKeyURZLDAAGOMPTOC-UHFFFAOYSA-N
MW151.19 g/mol
LogP1.32
Rot. Bonds

About 6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 138676977) has the molecular formula C6H5N3S and a molecular weight of 151.19 g/mol. Its IUPAC name is 6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID138676977
Molecular FormulaC6H5N3S
Molecular Weight151.19 g/mol
Exact Mass151.02
IUPAC Name6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]cnc(=S)c1C#N
InChIInChI=1S/C6H5N3S/c1-4-5(2-7)6(10)9-3-8-4/h3H,1H3,(H,8,9,10)
InChIKeyURZLDAAGOMPTOC-UHFFFAOYSA-N
XLogP1.32
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile 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 6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 138676977) is 6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1[nH]cnc(=S)c1C#N.
What is the InChIKey of 6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is URZLDAAGOMPTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3S/c1-4-5(2-7)6(10)9-3-8-4/h3H,1H3,(H,8,9,10).
What are the key properties of 6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 151.19 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 138676977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).