4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile

C12H9N3S — CID 686436

IUPAC4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSc2ncccn2)cc1
InChIInChI=1S/C12H9N3S/c13-8-10-2-4-11(5-3-10)9-16-12-14-6-1-7-15-12/h1-7H,9H2
InChIKeyQRKRVNMWQKOMQD-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.64
Rot. Bonds3

About 4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile

4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile (PubChem CID 686436) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile
PubChem CID686436
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSc2ncccn2)cc1
InChIInChI=1S/C12H9N3S/c13-8-10-2-4-11(5-3-10)9-16-12-14-6-1-7-15-12/h1-7H,9H2
InChIKeyQRKRVNMWQKOMQD-UHFFFAOYSA-N
XLogP2.64
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-({2-[(4-Methylphenyl)thio]ethyl}thio)pyrimidine
CID 2948897
4-(((4,6-Diaminopyrimidin-2-yl)thio)methyl)benzonitrile
CID 864773
2-(Phenylthio)-5-pyrimidinecarbonitrile
CID 1478410
2-(Benzylsulfanyl)-4-pyrimidinecarbaldehyde oxime
CID 135545034
N-(4-Cyanobenzyl)-N-methyl-1-(2-methylthiopyrimidin-4-yl)piperidin-4-amine
CID 91810394
2-Phenyl-4-(2-propen-1-ylthio)-pyrimidine
CID 96753
acs.jmedchem.1c00409_ST.268
CID 145960550
2-{[(2-Chlorophenyl)methyl]sulfanyl}pyrimidine
CID 894244
5-Phenyl-2-(2-propynylsulfanyl)pyrimidine
CID 3567993
(4-Methyl-benzyl)-[3-(pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 6498216
2-Benzylsulfanylpyrimidine
CID 472960
2-[(4-Chlorobenzyl)thio]pyrimidine
CID 893822

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile (CID 686436) is 4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile is N#Cc1ccc(CSc2ncccn2)cc1.
What is the InChIKey of 4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is QRKRVNMWQKOMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c13-8-10-2-4-11(5-3-10)9-16-12-14-6-1-7-15-12/h1-7H,9H2.
What are the key properties of 4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile?
4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 227.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 686436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).