N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide

C20H22ClN3O2S — CID 17189419

IUPACN-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=S)NC(=O)CCc2ccccc2Cl)c1
InChIInChI=1S/C20H22ClN3O2S/c1-13(2)19(26)22-15-7-5-8-16(12-15)23-20(27)24-18(25)11-10-14-6-3-4-9-17(14)21/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyNABNDEHICBVVPI-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.38
Rot. Bonds6

About N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide

N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide (PubChem CID 17189419) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
PubChem CID17189419
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC NameN-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=S)NC(=O)CCc2ccccc2Cl)c1
InChIInChI=1S/C20H22ClN3O2S/c1-13(2)19(26)22-15-7-5-8-16(12-15)23-20(27)24-18(25)11-10-14-6-3-4-9-17(14)21/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyNABNDEHICBVVPI-UHFFFAOYSA-N
XLogP4.38
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179278
3-(2-chlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17205269
3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
CID 17179421
N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17197318
2-methyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]propanamide
CID 26164125
N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 28639103
3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 17179387
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 26167391
3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168311
propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate
CID 17179261
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide (CID 17189419) is N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)CCc2ccccc2Cl)c1.
What is the InChIKey of N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide?
The InChIKey is NABNDEHICBVVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-13(2)19(26)22-15-7-5-8-16(12-15)23-20(27)24-18(25)11-10-14-6-3-4-9-17(14)21/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide?
N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide has a molecular weight of 403.94 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 17189419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).