4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile

C7H6ClN3S2 — CID 507187

IUPAC4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(SC)n1
InChIInChI=1S/C7H6ClN3S2/c1-12-6-4(3-9)5(8)10-7(11-6)13-2/h1-2H3
InChIKeyCKEHROIIODXBQW-UHFFFAOYSA-N
MW231.73 g/mol
LogP2.45
Rot. Bonds2

About 4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile

4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 507187) has the molecular formula C7H6ClN3S2 and a molecular weight of 231.73 g/mol. Its IUPAC name is 4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID507187
Molecular FormulaC7H6ClN3S2
Molecular Weight231.73 g/mol
Exact Mass230.97
IUPAC Name4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(SC)n1
InChIInChI=1S/C7H6ClN3S2/c1-12-6-4(3-9)5(8)10-7(11-6)13-2/h1-2H3
InChIKeyCKEHROIIODXBQW-UHFFFAOYSA-N
XLogP2.45
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 4201620
4-Chloro-2-ethylsulfanyl-6-methylsulfanyl-pyrimidine-5-carbonitrile
CID 507188
4-Chloro-6-(methylthio)pyrimidine-5-carbonitrile
CID 11715301
4-Chloro-2-ethyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 44375517
5-Pyrimidinecarbonitrile, 4-amino-2,6-bis(methylthio)-
CID 820634
4-Amino-6-chloro-2-(methylthio)-5-pyrimidinecarbonitrile
CID 4093159
Sodium 2-amino-4-methylthio-5-cyanopyrimidine-6-thiolate
CID 4778788
4-Chloro-6-methylsulfanyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 90344226
5-Chloro-4-fluoro-2,6-bis(methylsulfanyl)pyrimidine
CID 123146729
2,4-Dichloro-5-fluoro-6-methylsulfanylpyrimidine
CID 155784193
2-[1-Cyano-2,2-bis(methylsulfanyl)ethenyl]-4,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
CID 329705
4-Amino-2-tert-butylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 11345831

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile (CID 507187) is 4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile is CSc1nc(Cl)c(C#N)c(SC)n1.
What is the InChIKey of 4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is CKEHROIIODXBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3S2/c1-12-6-4(3-9)5(8)10-7(11-6)13-2/h1-2H3.
What are the key properties of 4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile?
4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 231.73 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 507187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).