N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide

C11H12N2OS — CID 107028199

IUPACN-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
SMILESCC(S)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C11H12N2OS/c1-8(15)11(14)13-7-10-4-2-3-9(5-10)6-12/h2-5,8,15H,7H2,1H3,(H,13,14)
InChIKeyCQUZGGQZKYIXIU-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.49
Rot. Bonds3

About N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide

N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide (PubChem CID 107028199) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
PubChem CID107028199
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC NameN-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
SMILESCC(S)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C11H12N2OS/c1-8(15)11(14)13-7-10-4-2-3-9(5-10)6-12/h2-5,8,15H,7H2,1H3,(H,13,14)
InChIKeyCQUZGGQZKYIXIU-UHFFFAOYSA-N
XLogP1.49
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[(3-cyanophenyl)methyl]-3-methylbutanamide
CID 62312798
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
2-amino-N-[(3-cyanophenyl)methyl]-3,3-dimethylbutanamide
CID 76887376
N-[(3-cyanophenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 103716734
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea
CID 115580668
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
2-[(3-cyanophenyl)methylamino]-N-(furan-2-ylmethyl)propanamide
CID 60918229
N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide
CID 107028201
N-[(3-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847791

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide (CID 107028199) is N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide is CC(S)C(=O)NCc1cccc(C#N)c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide?
The InChIKey is CQUZGGQZKYIXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8(15)11(14)13-7-10-4-2-3-9(5-10)6-12/h2-5,8,15H,7H2,1H3,(H,13,14).
What are the key properties of N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide?
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide has a molecular weight of 220.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide is sourced from PubChem (CID 107028199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).