3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide

C11H14ClN3O2S — CID 79133719

IUPAC3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSc1cc(N)ccc1Cl
InChIInChI=1S/C11H14ClN3O2S/c1-14-11(17)15-10(16)4-5-18-9-6-7(13)2-3-8(9)12/h2-3,6H,4-5,13H2,1H3,(H2,14,15,16,17)
InChIKeyCYSMAERNLLEVHX-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.86
Rot. Bonds4

About 3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide

3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 79133719) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID79133719
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSc1cc(N)ccc1Cl
InChIInChI=1S/C11H14ClN3O2S/c1-14-11(17)15-10(16)4-5-18-9-6-7(13)2-3-8(9)12/h2-3,6H,4-5,13H2,1H3,(H2,14,15,16,17)
InChIKeyCYSMAERNLLEVHX-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-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 43250818
3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide
CID 79140974
3-(5-amino-2-chlorophenyl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 79128265
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 43251125
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 39049006
3-(4-amino-2-chlorophenyl)sulfanyl-N-ethylpropanamide
CID 62324063
3-(4-amino-2-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62626603
3-[(3-chloro-2-pyridinyl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 47154150
4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid
CID 115381816
3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 47023814
3-[(6-amino-3-pyridinyl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 43301810
N-(4-aminophenyl)-3-(2-chlorophenyl)sulfanylpropanamide
CID 28534611

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of 3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide (CID 79133719) is 3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)CCSc1cc(N)ccc1Cl.
What is the InChIKey of 3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is CYSMAERNLLEVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-14-11(17)15-10(16)4-5-18-9-6-7(13)2-3-8(9)12/h2-3,6H,4-5,13H2,1H3,(H2,14,15,16,17).
What are the key properties of 3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
3-(5-amino-2-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-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 79133719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).