2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile

C18H19N3OS — CID 135434170

IUPAC2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(C2CCCCC2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H19N3OS/c19-11-15-16(14-9-5-2-6-10-14)20-18(21-17(15)22)23-12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-10,12H2,(H,20,21,22)
InChIKeyVYDOVCWEEYERJF-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.98
Rot. Bonds4

About 2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile

2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434170) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434170
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(C2CCCCC2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H19N3OS/c19-11-15-16(14-9-5-2-6-10-14)20-18(21-17(15)22)23-12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-10,12H2,(H,20,21,22)
InChIKeyVYDOVCWEEYERJF-UHFFFAOYSA-N
XLogP3.98
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135473051
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135419065
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093
4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 147810042
2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile
CID 136924180
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135537593
2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 135907817
(5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
CID 135843625

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434170) is 2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(C2CCCCC2)nc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is VYDOVCWEEYERJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c19-11-15-16(14-9-5-2-6-10-14)20-18(21-17(15)22)23-12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-10,12H2,(H,20,21,22).
What are the key properties of 2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 325.44 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).