N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide

C20H22ClN3O2S — CID 17188117

IUPACN-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=S)NC(=O)CCc2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-13(2)19(26)22-15-8-10-16(11-9-15)23-20(27)24-18(25)12-7-14-5-3-4-6-17(14)21/h3-6,8-11,13H,7,12H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyBLGTZSNFRFVLGK-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.38
Rot. Bonds6

About N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide

N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide (PubChem CID 17188117) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
PubChem CID17188117
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC NameN-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=S)NC(=O)CCc2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-13(2)19(26)22-15-8-10-16(11-9-15)23-20(27)24-18(25)12-7-14-5-3-4-6-17(14)21/h3-6,8-11,13H,7,12H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyBLGTZSNFRFVLGK-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-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17189419
3-(2-chlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17205269
3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 17179387
propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate
CID 17179261
N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179278
N-butyl-4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17195445
3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide
CID 17179432
N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
CID 17100521
2-methyl-N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17188042
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 26167391
2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 43888113
N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17197318

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide (CID 17188117) is N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)CCc2ccccc2Cl)cc1.
What is the InChIKey of N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide?
The InChIKey is BLGTZSNFRFVLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-13(2)19(26)22-15-8-10-16(11-9-15)23-20(27)24-18(25)12-7-14-5-3-4-6-17(14)21/h3-6,8-11,13H,7,12H2,1-2H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide?
N-[4-[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-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 17188117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).