N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide

C12H13ClN2OS — CID 107032759

IUPACN-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)Nc1cc(C#N)ccc1Cl
InChIInChI=1S/C12H13ClN2OS/c1-7(2)11(17)12(16)15-10-5-8(6-14)3-4-9(10)13/h3-5,7,11,17H,1-2H3,(H,15,16)
InChIKeyTYWJSOFXVJXVGS-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.10
Rot. Bonds3

About N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide

N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide (PubChem CID 107032759) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide
PubChem CID107032759
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC NameN-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)Nc1cc(C#N)ccc1Cl
InChIInChI=1S/C12H13ClN2OS/c1-7(2)11(17)12(16)15-10-5-8(6-14)3-4-9(10)13/h3-5,7,11,17H,1-2H3,(H,15,16)
InChIKeyTYWJSOFXVJXVGS-UHFFFAOYSA-N
XLogP3.10
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.10
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

3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide
CID 113416373
N-(2-chloro-5-cyanophenyl)-2,2-difluoroacetamide
CID 103513783
1-(2-chloro-5-cyanophenyl)-3-(3,5-dichlorophenyl)urea
CID 107653480
4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide
CID 81079180
1-(5-cyano-2-methylphenyl)-3-(2,5-dichlorophenyl)urea
CID 62105248
5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686832
(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840545
chloromethyl N-(2-chloro-5-cyanophenyl)carbamate
CID 164652627
N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide
CID 107020086
N-(5-bromo-2-chlorophenyl)-2-cyano-3-methylbutanamide
CID 55132641
(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910469
1-(2-chlorophenyl)-3-(5-cyano-2-methylphenyl)urea
CID 62105247

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide (CID 107032759) is N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)Nc1cc(C#N)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide?
The InChIKey is TYWJSOFXVJXVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-7(2)11(17)12(16)15-10-5-8(6-14)3-4-9(10)13/h3-5,7,11,17H,1-2H3,(H,15,16).
What are the key properties of N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide?
N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide has a molecular weight of 268.77 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107032759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).