3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide

C11H13ClN2OS — CID 17179387

IUPAC3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
SMILESCNC(=S)NC(=O)CCc1ccccc1Cl
InChIInChI=1S/C11H13ClN2OS/c1-13-11(16)14-10(15)7-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3,(H2,13,14,15,16)
InChIKeyXZKZHUCSQIMELM-UHFFFAOYSA-N
MW256.76 g/mol
LogP1.89
Rot. Bonds3

About 3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide

3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide (PubChem CID 17179387) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
PubChem CID17179387
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
SMILESCNC(=S)NC(=O)CCc1ccccc1Cl
InChIInChI=1S/C11H13ClN2OS/c1-13-11(16)14-10(15)7-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3,(H2,13,14,15,16)
InChIKeyXZKZHUCSQIMELM-UHFFFAOYSA-N
XLogP1.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17188117
3-(2-chlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17205269
N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179278
N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17189419
3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 17179466
N'-(3-aminopropanoyl)-3-(2-chlorophenyl)propanehydrazide
CID 94279919
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179467
3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 17179500
propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate
CID 17179261
N-butyl-4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17195445
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179503
N-(1-aminopropan-2-yl)-3-(2-chlorophenyl)propanamide
CID 110833172

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide (CID 17179387) is 3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide is CNC(=S)NC(=O)CCc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide?
The InChIKey is XZKZHUCSQIMELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-13-11(16)14-10(15)7-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3,(H2,13,14,15,16).
What are the key properties of 3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide?
3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide has a molecular weight of 256.76 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide is sourced from PubChem (CID 17179387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).