N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide

C11H12N2O2S — CID 107035018

IUPACN-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
SMILESCOc1cc(C#N)ccc1NC(=O)CCS
InChIInChI=1S/C11H12N2O2S/c1-15-10-6-8(7-12)2-3-9(10)13-11(14)4-5-16/h2-3,6,16H,4-5H2,1H3,(H,13,14)
InChIKeyNKGLPHWNIDNTCN-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.83
Rot. Bonds4

About N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide

N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide (PubChem CID 107035018) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
PubChem CID107035018
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC NameN-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
SMILESCOc1cc(C#N)ccc1NC(=O)CCS
InChIInChI=1S/C11H12N2O2S/c1-15-10-6-8(7-12)2-3-9(10)13-11(14)4-5-16/h2-3,6,16H,4-5H2,1H3,(H,13,14)
InChIKeyNKGLPHWNIDNTCN-UHFFFAOYSA-N
XLogP1.83
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
N-(4-cyano-2-methoxyphenyl)-3-propoxypropanamide
CID 104849122
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
N-(4-cyano-2-methoxyphenyl)-2-methylsulfonylacetamide
CID 104849054
N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107025881
5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 104833873
N-(4-cyano-2-methoxyphenyl)-3-(oxan-2-yl)propanamide
CID 104848977
3-(4-cyano-2-methoxyphenyl)-1,1-diethylurea
CID 104844636
N-(4-cyano-2-methoxyphenyl)-2,2-dimethylbutanamide
CID 113460379
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
2-(4-aminopiperidin-1-yl)-N-(4-cyano-2-methoxyphenyl)acetamide
CID 104848882

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide?
The IUPAC name of N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide (CID 107035018) is N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide.
What is the SMILES notation for N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide?
The canonical SMILES for N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide is COc1cc(C#N)ccc1NC(=O)CCS.
What is the InChIKey of N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide?
The InChIKey is NKGLPHWNIDNTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-15-10-6-8(7-12)2-3-9(10)13-11(14)4-5-16/h2-3,6,16H,4-5H2,1H3,(H,13,14).
What are the key properties of N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide?
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide has a molecular weight of 236.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide is sourced from PubChem (CID 107035018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).