2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide

C13H18ClN3O2S — CID 51072518

IUPAC2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C13H18ClN3O2S/c1-8-3-4-10(9(14)7-8)16-12(18)11(5-6-20-2)17-13(15)19/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)(H3,15,17,19)
InChIKeyGJTRNFLJMIBWHG-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.38
Rot. Bonds6

About 2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide

2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide (PubChem CID 51072518) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide
PubChem CID51072518
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C13H18ClN3O2S/c1-8-3-4-10(9(14)7-8)16-12(18)11(5-6-20-2)17-13(15)19/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)(H3,15,17,19)
InChIKeyGJTRNFLJMIBWHG-UHFFFAOYSA-N
XLogP2.38
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide
CID 47097093
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579696
N-(2-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 126458163
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
3-amino-N-(2-chloro-4-methylphenyl)-2-methylpropanamide
CID 62670664
N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335470
N-(2-chloro-4-methylphenyl)-2-methylpentanamide
CID 67710308
(2R)-N-(2-benzylphenyl)-2-(carbamoylamino)-4-methylsulfanylbutanamide
CID 40799363
2-(carbamoylamino)-N-[1-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 78772972

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of 2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide (CID 51072518) is 2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide is CSCCC(NC(N)=O)C(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of 2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide?
The InChIKey is GJTRNFLJMIBWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-8-3-4-10(9(14)7-8)16-12(18)11(5-6-20-2)17-13(15)19/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)(H3,15,17,19).
What are the key properties of 2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide?
2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide has a molecular weight of 315.83 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 51072518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).