2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C12H8BrN3S — CID 143295060

IUPAC2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(-c2ccc(Br)cc2)nc(=S)c1C#N
InChIInChI=1S/C12H8BrN3S/c1-7-10(6-14)12(17)16-11(15-7)8-2-4-9(13)5-3-8/h2-5H,1H3,(H,15,16,17)
InChIKeyOSSGUWDZRUIECS-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.75
Rot. Bonds1

About 2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 143295060) has the molecular formula C12H8BrN3S and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID143295060
Molecular FormulaC12H8BrN3S
Molecular Weight306.19 g/mol
Exact Mass304.96
IUPAC Name2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(-c2ccc(Br)cc2)nc(=S)c1C#N
InChIInChI=1S/C12H8BrN3S/c1-7-10(6-14)12(17)16-11(15-7)8-2-4-9(13)5-3-8/h2-5H,1H3,(H,15,16,17)
InChIKeyOSSGUWDZRUIECS-UHFFFAOYSA-N
XLogP3.75
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-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

Related Compounds

2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172162
2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143295028
6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172163
6-methyl-2-quinolin-6-yl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172186
2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134693303
5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
CID 106479091
2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143295069
5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479156
5-methyl-2-(4-methylphenyl)-1H-imidazole-4-carbonitrile
CID 82373758
5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482206
4-(4-bromophenyl)-2-chloro-6-methylpyridine-3-carbonitrile
CID 82094973
5-bromo-6-methyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione
CID 106479222

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 143295060) is 2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1[nH]c(-c2ccc(Br)cc2)nc(=S)c1C#N.
What is the InChIKey of 2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is OSSGUWDZRUIECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3S/c1-7-10(6-14)12(17)16-11(15-7)8-2-4-9(13)5-3-8/h2-5H,1H3,(H,15,16,17).
What are the key properties of 2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 306.19 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 143295060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).