N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide

C17H16N2OS — CID 1279971

IUPACN-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide
SMILESN#CCc1ccc(NC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C17H16N2OS/c18-12-10-14-6-8-15(9-7-14)19-17(20)11-13-21-16-4-2-1-3-5-16/h1-9H,10-11,13H2,(H,19,20)
InChIKeyYIYBNXWZSVCPRQ-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.87
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide

N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide (PubChem CID 1279971) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide
PubChem CID1279971
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC NameN-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide
SMILESN#CCc1ccc(NC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C17H16N2OS/c18-12-10-14-6-8-15(9-7-14)19-17(20)11-13-21-16-4-2-1-3-5-16/h1-9H,10-11,13H2,(H,19,20)
InChIKeyYIYBNXWZSVCPRQ-UHFFFAOYSA-N
XLogP3.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide
CID 17473184
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
3-phenylsulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 23973484
2-(4-chlorophenyl)sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 7603938
N-[4-(3-phenylsulfanylpropanoylamino)phenyl]cyclopropanecarboxamide
CID 25276318
N-[4-(cyanomethyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 26374350
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8938898
3-amino-N-[4-(cyanomethyl)phenyl]-3-phenylpropanamide
CID 43709065
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
N-[4-(cyanomethyl)phenyl]-4-naphthalen-2-yl-4-oxobutanamide
CID 27163510
5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide
CID 107908863
3-(4-aminophenyl)-N-[4-(cyanomethyl)phenyl]propanamide
CID 62302853

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide (CID 1279971) is N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide is N#CCc1ccc(NC(=O)CCSc2ccccc2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide?
The InChIKey is YIYBNXWZSVCPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c18-12-10-14-6-8-15(9-7-14)19-17(20)11-13-21-16-4-2-1-3-5-16/h1-9H,10-11,13H2,(H,19,20).
What are the key properties of N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide?
N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide has a molecular weight of 296.40 g/mol, XLogP of 3.87, 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-phenylsulfanylpropanamide is sourced from PubChem (CID 1279971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).