N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide

C18H18N2OS — CID 951567

IUPACN-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C18H18N2OS/c1-14-2-8-17(9-3-14)22-13-11-18(21)20-16-6-4-15(5-7-16)10-12-19/h2-9H,10-11,13H2,1H3,(H,20,21)
InChIKeyZRZGZVGSFMLXCV-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.18
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide

N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 951567) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID951567
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C18H18N2OS/c1-14-2-8-17(9-3-14)22-13-11-18(21)20-16-6-4-15(5-7-16)10-12-19/h2-9H,10-11,13H2,1H3,(H,20,21)
InChIKeyZRZGZVGSFMLXCV-UHFFFAOYSA-N
XLogP4.18
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide (CID 951567) is N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)Nc2ccc(CC#N)cc2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is ZRZGZVGSFMLXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-14-2-8-17(9-3-14)22-13-11-18(21)20-16-6-4-15(5-7-16)10-12-19/h2-9H,10-11,13H2,1H3,(H,20,21).
What are the key properties of N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide?
N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 310.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 951567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).