(2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile

C17H19N3OS — CID 135739433

IUPAC(2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
SMILESCCCc1cc(=O)[nH]c(S[C@H](C#N)Cc2ccc(C)cc2)n1
InChIInChI=1S/C17H19N3OS/c1-3-4-14-10-16(21)20-17(19-14)22-15(11-18)9-13-7-5-12(2)6-8-13/h5-8,10,15H,3-4,9H2,1-2H3,(H,19,20,21)/t15-/m0/s1
InChIKeyZBCCYTYDORCNTR-HNNXBMFYSA-N
MW313.43 g/mol
LogP3.26
Rot. Bonds6

About (2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile

(2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (PubChem CID 135739433) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
PubChem CID135739433
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
SMILESCCCc1cc(=O)[nH]c(S[C@H](C#N)Cc2ccc(C)cc2)n1
InChIInChI=1S/C17H19N3OS/c1-3-4-14-10-16(21)20-17(19-14)22-15(11-18)9-13-7-5-12(2)6-8-13/h5-8,10,15H,3-4,9H2,1-2H3,(H,19,20,21)/t15-/m0/s1
InChIKeyZBCCYTYDORCNTR-HNNXBMFYSA-N
XLogP3.26
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile
CID 135906794
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8536427
(2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 135987826
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685024
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
2-methyl-6-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carbonitrile
CID 137013863
(2S)-N-(3-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763464
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile
CID 135932244
2-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135940499
2-methyl-4-propyl-1H-pyrimidin-6-one
CID 135624230
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 45352907
(2S)-N-carbamoyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720220

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile?
The IUPAC name of (2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (CID 135739433) is (2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile.
What is the SMILES notation for (2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile?
The canonical SMILES for (2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile is CCCc1cc(=O)[nH]c(S[C@H](C#N)Cc2ccc(C)cc2)n1.
What is the InChIKey of (2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile?
The InChIKey is ZBCCYTYDORCNTR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-3-4-14-10-16(21)20-17(19-14)22-15(11-18)9-13-7-5-12(2)6-8-13/h5-8,10,15H,3-4,9H2,1-2H3,(H,19,20,21)/t15-/m0/s1.
What are the key properties of (2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile?
(2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile has a molecular weight of 313.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 135739433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).