6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C6H4ClN3S — CID 151670347

IUPAC6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(=S)c(C#N)c(Cl)[nH]1
InChIInChI=1S/C6H4ClN3S/c1-3-9-5(7)4(2-8)6(11)10-3/h1H3,(H,9,10,11)
InChIKeyQYKJFIHKWOTVSI-UHFFFAOYSA-N
MW185.64 g/mol
LogP1.97
Rot. Bonds

About 6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 151670347) has the molecular formula C6H4ClN3S and a molecular weight of 185.64 g/mol. Its IUPAC name is 6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID151670347
Molecular FormulaC6H4ClN3S
Molecular Weight185.64 g/mol
Exact Mass184.98
IUPAC Name6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(=S)c(C#N)c(Cl)[nH]1
InChIInChI=1S/C6H4ClN3S/c1-3-9-5(7)4(2-8)6(11)10-3/h1H3,(H,9,10,11)
InChIKeyQYKJFIHKWOTVSI-UHFFFAOYSA-N
XLogP1.97
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.64
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 57293111
4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139921187
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
2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143295060
6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172163
5,8-dichloro-2-methyl-1H-quinazoline-4-thione
CID 107051744
2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile
CID 67828591
6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione
CID 130677357
2-methyl-1H-imidazole-4,5-dicarbonitrile
CID 3847698
2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134693303
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 151670347) is 6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1nc(=S)c(C#N)c(Cl)[nH]1.
What is the InChIKey of 6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is QYKJFIHKWOTVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3S/c1-3-9-5(7)4(2-8)6(11)10-3/h1H3,(H,9,10,11).
What are the key properties of 6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 185.64 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 151670347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).