(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide

C18H18N2OS — CID 951509

IUPAC(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C18H18N2OS/c1-13-3-9-17(10-4-13)22-14(2)18(21)20-16-7-5-15(6-8-16)11-12-19/h3-10,14H,11H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyJNKBYOCSDHYLII-AWEZNQCLSA-N
MW310.42 g/mol
LogP4.18
Rot. Bonds5

About (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide

(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 951509) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID951509
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C18H18N2OS/c1-13-3-9-17(10-4-13)22-14(2)18(21)20-16-7-5-15(6-8-16)11-12-19/h3-10,14H,11H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyJNKBYOCSDHYLII-AWEZNQCLSA-N
XLogP4.18
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9260795
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-methylsulfanylphenyl)propanamide
CID 9180009
N-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2943102
(2S)-N-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 126133104
(2R)-N-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 6927703
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 1255894
2-(4-methylphenyl)sulfanyl-N-pyridin-4-ylpropanamide
CID 2978000
4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22780080
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
(2S)-2-(4-methylphenyl)sulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide
CID 9429388

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide (CID 951509) is (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)cc1.
What is the InChIKey of (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is JNKBYOCSDHYLII-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13-3-9-17(10-4-13)22-14(2)18(21)20-16-7-5-15(6-8-16)11-12-19/h3-10,14H,11H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide?
(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 310.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 951509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).