2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide

C13H18ClN3O2S — CID 3904308

IUPAC2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O2S/c1-20-6-5-11(17-13(15)19)12(18)16-8-9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,16,18)(H3,15,17,19)
InChIKeyPVUWNZZHSJMWKF-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.75
Rot. Bonds7

About 2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide

2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide (PubChem CID 3904308) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
PubChem CID3904308
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O2S/c1-20-6-5-11(17-13(15)19)12(18)16-8-9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,16,18)(H3,15,17,19)
InChIKeyPVUWNZZHSJMWKF-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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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide (CID 3904308) is 2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide is CSCCC(NC(N)=O)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is PVUWNZZHSJMWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-20-6-5-11(17-13(15)19)12(18)16-8-9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,16,18)(H3,15,17,19).
What are the key properties of 2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide?
2-(carbamoylamino)-N-[(3-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-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 3904308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).