N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide

C19H20ClN3O2S — CID 17197199

IUPACN-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C19H20ClN3O2S/c1-2-3-11-21-17(24)13-7-6-8-14(12-13)22-19(26)23-18(25)15-9-4-5-10-16(15)20/h4-10,12H,2-3,11H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeySPHBRAHDEDXSOA-UHFFFAOYSA-N
MW389.91 g/mol
LogP4.00
Rot. Bonds6

About N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide

N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide (PubChem CID 17197199) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide
PubChem CID17197199
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC NameN-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C19H20ClN3O2S/c1-2-3-11-21-17(24)13-7-6-8-14(12-13)22-19(26)23-18(25)15-9-4-5-10-16(15)20/h4-10,12H,2-3,11H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeySPHBRAHDEDXSOA-UHFFFAOYSA-N
XLogP4.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17197318
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17197257
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260
N-butyl-3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]benzamide
CID 54832394

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide?
The IUPAC name of N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide (CID 17197199) is N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide.
What is the SMILES notation for N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide?
The canonical SMILES for N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide is CCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide?
The InChIKey is SPHBRAHDEDXSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-2-3-11-21-17(24)13-7-6-8-14(12-13)22-19(26)23-18(25)15-9-4-5-10-16(15)20/h4-10,12H,2-3,11H2,1H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide?
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide has a molecular weight of 389.91 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide is sourced from PubChem (CID 17197199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).