2-benzylsulfanylpyrimidine-4-carbonitrile

C12H9N3S — CID 107551302

IUPAC2-benzylsulfanylpyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(SCc2ccccc2)n1
InChIInChI=1S/C12H9N3S/c13-8-11-6-7-14-12(15-11)16-9-10-4-2-1-3-5-10/h1-7H,9H2
InChIKeyOWRBKRDRYHWUSR-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.64
Rot. Bonds3

About 2-benzylsulfanylpyrimidine-4-carbonitrile

2-benzylsulfanylpyrimidine-4-carbonitrile (PubChem CID 107551302) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-benzylsulfanylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanylpyrimidine-4-carbonitrile
PubChem CID107551302
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name2-benzylsulfanylpyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(SCc2ccccc2)n1
InChIInChI=1S/C12H9N3S/c13-8-11-6-7-14-12(15-11)16-9-10-4-2-1-3-5-10/h1-7H,9H2
InChIKeyOWRBKRDRYHWUSR-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-benzylsulfanyl-4-phenylpyrimidine
CID 13116377
(NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine
CID 135910618
2-pyridin-2-ylsulfanylpyrimidine-4-carbonitrile
CID 107551327
2-(2-hydroxyphenyl)sulfanylpyrimidine-4-carbonitrile
CID 107552913
2-benzylsulfanyl-4-methylpyridine-3-carbonitrile
CID 5213146
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63886379
5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 6459104
2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile
CID 107553157
2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine
CID 3696050
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 60722997
2-[2-aminoethyl(benzyl)amino]pyrimidine-4-carbonitrile
CID 107552766
2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile
CID 107551342

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylpyrimidine-4-carbonitrile?
The IUPAC name of 2-benzylsulfanylpyrimidine-4-carbonitrile (CID 107551302) is 2-benzylsulfanylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-benzylsulfanylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-benzylsulfanylpyrimidine-4-carbonitrile is N#Cc1ccnc(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanylpyrimidine-4-carbonitrile?
The InChIKey is OWRBKRDRYHWUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c13-8-11-6-7-14-12(15-11)16-9-10-4-2-1-3-5-10/h1-7H,9H2.
What are the key properties of 2-benzylsulfanylpyrimidine-4-carbonitrile?
2-benzylsulfanylpyrimidine-4-carbonitrile 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 2-benzylsulfanylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107551302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).