3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide

C11H14ClN3O2S — CID 43250818

IUPAC3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSc1ccc(Cl)cc1N
InChIInChI=1S/C11H14ClN3O2S/c1-14-11(17)15-10(16)4-5-18-9-3-2-7(12)6-8(9)13/h2-3,6H,4-5,13H2,1H3,(H2,14,15,16,17)
InChIKeySJIXXGLQQXTPCM-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.86
Rot. Bonds4

About 3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide

3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 43250818) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID43250818
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSc1ccc(Cl)cc1N
InChIInChI=1S/C11H14ClN3O2S/c1-14-11(17)15-10(16)4-5-18-9-3-2-7(12)6-8(9)13/h2-3,6H,4-5,13H2,1H3,(H2,14,15,16,17)
InChIKeySJIXXGLQQXTPCM-UHFFFAOYSA-N
XLogP1.86
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 43251125
3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 79133719
3-(2-amino-4-chlorophenyl)sulfanyl-N-cyclopropylpropanamide
CID 55098398
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
5-chloro-2-[3-(methylamino)propylsulfanyl]aniline
CID 106318307
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 39049006
2-(2-amino-4-chlorophenyl)sulfanyl-N-(cyclopentylcarbamoyl)acetamide
CID 43250989
2-(2-amino-4-chlorophenyl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 43250933
4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid
CID 115381816
3-[(6-amino-3-pyridinyl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 43301810
3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 47023814
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of 3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide (CID 43250818) is 3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)CCSc1ccc(Cl)cc1N.
What is the InChIKey of 3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is SJIXXGLQQXTPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-14-11(17)15-10(16)4-5-18-9-3-2-7(12)6-8(9)13/h2-3,6H,4-5,13H2,1H3,(H2,14,15,16,17).
What are the key properties of 3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 287.77 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 43250818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).