2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile

C16H14ClN3S2 — CID 2746305

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(CSc2ccc(Cl)cc2)nc(C2CC2)c1C#N
InChIInChI=1S/C16H14ClN3S2/c1-21-16-13(8-18)15(10-2-3-10)19-14(20-16)9-22-12-6-4-11(17)5-7-12/h4-7,10H,2-3,9H2,1H3
InChIKeyHCOKQJQLNSMSEZ-UHFFFAOYSA-N
MW347.90 g/mol
LogP4.89
Rot. Bonds5

About 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile

2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 2746305) has the molecular formula C16H14ClN3S2 and a molecular weight of 347.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID2746305
Molecular FormulaC16H14ClN3S2
Molecular Weight347.90 g/mol
Exact Mass347.03
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(CSc2ccc(Cl)cc2)nc(C2CC2)c1C#N
InChIInChI=1S/C16H14ClN3S2/c1-21-16-13(8-18)15(10-2-3-10)19-14(20-16)9-22-12-6-4-11(17)5-7-12/h4-7,10H,2-3,9H2,1H3
InChIKeyHCOKQJQLNSMSEZ-UHFFFAOYSA-N
XLogP4.89
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.90
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chlorophenyl (6-chloro-2-phenyl-4-pyrimidinyl)methyl sulfide
CID 2765529
2-Isobutylsulfanyl-4-chloro-6-(2-thienyl)pyrimidine-5-carbonitrile
CID 507177
4-(4-Chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
CID 2745452
4-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile
CID 2810736
2-[(4-Chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanyl-pyrimidine-5-carbonitrile
CID 54772079
4-Amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 2746220
4-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-2,6-dimethylpyrimidine
CID 23611380
4-[(4-Chlorophenyl)sulfanylmethyl]-6-(4-fluorophenyl)sulfanyl-2-phenylpyrimidine
CID 89597255
4-[(4-Chlorophenyl)sulfanyl]-2,6-diphenyl-5-pyrimidinecarbonitrile
CID 3816339
4-(4-Chlorophenyl)-2-phenyl-6-(phenylsulfanyl)-5-pyrimidinecarbonitrile
CID 3823549
2-(4-Chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile
CID 123308707
4-[(4-Chlorobenzyl)sulfanyl]-5,6-dimethyl-2-phenylpyrimidine
CID 139062758

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile (CID 2746305) is 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(CSc2ccc(Cl)cc2)nc(C2CC2)c1C#N.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is HCOKQJQLNSMSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S2/c1-21-16-13(8-18)15(10-2-3-10)19-14(20-16)9-22-12-6-4-11(17)5-7-12/h4-7,10H,2-3,9H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile?
2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 347.90 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2746305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).