2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide

C13H18ClN3O2S — CID 3916833

IUPAC2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3O2S/c1-20-7-6-11(17-13(15)19)12(18)16-8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,16,18)(H3,15,17,19)
InChIKeyLTWCHENHGNMOOX-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.75
Rot. Bonds7

About 2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide

2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide (PubChem CID 3916833) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide
PubChem CID3916833
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3O2S/c1-20-7-6-11(17-13(15)19)12(18)16-8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,16,18)(H3,15,17,19)
InChIKeyLTWCHENHGNMOOX-UHFFFAOYSA-N
XLogP1.75
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 2117006
(2S,3S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylpentanamide
CID 7905842
2-(4-Chlorophenyl)-5-methyl-1,3-thiazolidin-4-one
CID 2828158
N-[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 4876255
(S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methyl-pentanoic acid 2,4-dichloro-benzylamide
CID 44351811
2-[(4-chlorophenyl)methyl-methylamino]-N-(cyclohexylmethyl)propanamide
CID 4883437
2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-4-methylpentanamide
CID 5181894
2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylpentanamide
CID 5228616
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-2-phenylsulfanylpropanamide
CID 24818026
N~2~-(4-chlorobenzyl)-N~1~-cyclopentyl-N~2~-(methylsulfonyl)glycinamide
CID 974018
N-(4-chlorobenzyl)-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 989289
N~2~-(4-chlorobenzyl)-N~1~-cyclohexyl-N~2~-(methylsulfonyl)glycinamide
CID 2229371

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide (CID 3916833) is 2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide is CSCCC(NC(N)=O)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is LTWCHENHGNMOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-20-7-6-11(17-13(15)19)12(18)16-8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,16,18)(H3,15,17,19).
What are the key properties of 2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide?
2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 315.83 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 3916833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).