N'-(4-methylsulfanylphenyl)butanediamide

C11H14N2O2S — CID 142651980

IUPACN'-(4-methylsulfanylphenyl)butanediamide
SMILESCSc1ccc(NC(=O)CCC(N)=O)cc1
InChIInChI=1S/C11H14N2O2S/c1-16-9-4-2-8(3-5-9)13-11(15)7-6-10(12)14/h2-5H,6-7H2,1H3,(H2,12,14)(H,13,15)
InChIKeyWMLOKZULPJBUIM-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.61
Rot. Bonds5

About N'-(4-methylsulfanylphenyl)butanediamide

N'-(4-methylsulfanylphenyl)butanediamide (PubChem CID 142651980) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is N'-(4-methylsulfanylphenyl)butanediamide.

Molecular Properties

Compound NameN'-(4-methylsulfanylphenyl)butanediamide
PubChem CID142651980
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC NameN'-(4-methylsulfanylphenyl)butanediamide
SMILESCSc1ccc(NC(=O)CCC(N)=O)cc1
InChIInChI=1S/C11H14N2O2S/c1-16-9-4-2-8(3-5-9)13-11(15)7-6-10(12)14/h2-5H,6-7H2,1H3,(H2,12,14)(H,13,15)
InChIKeyWMLOKZULPJBUIM-UHFFFAOYSA-N
XLogP1.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
4-amino-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 119273782
4-hydroxy-N-(4-methylsulfanylphenyl)butanamide
CID 79204834
5-bromo-N-(4-methylsulfanylphenyl)pentanamide
CID 107907215
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
3-(cyclopropylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 60842098
4-(4-ethylphenyl)-N-(4-methylsulfanylphenyl)-4-oxobutanamide
CID 24505212
3-(2-aminophenyl)-N-(4-methylsulfanylphenyl)propanamide
CID 107272723
3-(2-hydroxyphenyl)-N-(4-methylsulfanylphenyl)propanamide
CID 42370206
N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide
CID 60851275
N'-(4-propan-2-yloxyphenyl)butanediamide
CID 94268902
4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide
CID 115157210

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylsulfanylphenyl)butanediamide?
The IUPAC name of N'-(4-methylsulfanylphenyl)butanediamide (CID 142651980) is N'-(4-methylsulfanylphenyl)butanediamide.
What is the SMILES notation for N'-(4-methylsulfanylphenyl)butanediamide?
The canonical SMILES for N'-(4-methylsulfanylphenyl)butanediamide is CSc1ccc(NC(=O)CCC(N)=O)cc1.
What is the InChIKey of N'-(4-methylsulfanylphenyl)butanediamide?
The InChIKey is WMLOKZULPJBUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-16-9-4-2-8(3-5-9)13-11(15)7-6-10(12)14/h2-5H,6-7H2,1H3,(H2,12,14)(H,13,15).
What are the key properties of N'-(4-methylsulfanylphenyl)butanediamide?
N'-(4-methylsulfanylphenyl)butanediamide has a molecular weight of 238.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylsulfanylphenyl)butanediamide is sourced from PubChem (CID 142651980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).