N-cyano-3-(4-methylphenyl)sulfanylpropanamide

C11H12N2OS — CID 79194035

IUPACN-cyano-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)NC#N)cc1
InChIInChI=1S/C11H12N2OS/c1-9-2-4-10(5-3-9)15-7-6-11(14)13-8-12/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyUPAPBFCFMWOLTJ-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.07
Rot. Bonds4

About N-cyano-3-(4-methylphenyl)sulfanylpropanamide

N-cyano-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 79194035) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is N-cyano-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-cyano-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID79194035
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC NameN-cyano-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)NC#N)cc1
InChIInChI=1S/C11H12N2OS/c1-9-2-4-10(5-3-9)15-7-6-11(14)13-8-12/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyUPAPBFCFMWOLTJ-UHFFFAOYSA-N
XLogP2.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(4-methylphenyl)sulfanylpropanamide
CID 962016
N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 79195397
N-(4-acetamidophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23889516
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide
CID 107847155
N-cyano-4-(4-methylphenoxy)butanamide
CID 79195319
3-(4-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)propanamide
CID 114618833
N-(2,6-dimethylphenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23861664
N-(4-bromophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 544368
3-(4-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 883208
5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
CID 62032494
(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
CID 61151903
N-(2-chlorophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 956628

Frequently Asked Questions

What is the IUPAC name of N-cyano-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-cyano-3-(4-methylphenyl)sulfanylpropanamide (CID 79194035) is N-cyano-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-cyano-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-cyano-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)NC#N)cc1.
What is the InChIKey of N-cyano-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is UPAPBFCFMWOLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-9-2-4-10(5-3-9)15-7-6-11(14)13-8-12/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of N-cyano-3-(4-methylphenyl)sulfanylpropanamide?
N-cyano-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 220.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 79194035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).