N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide

C23H20ClN3O3S — CID 4629276

IUPACN-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C23H20ClN3O3S/c1-2-30-20-8-4-6-16(14-20)22(29)27-23(31)26-19-11-9-18(10-12-19)25-21(28)15-5-3-7-17(24)13-15/h3-14H,2H2,1H3,(H,25,28)(H2,26,27,29,31)
InChIKeyCTXDENOVPGCPPK-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.12
Rot. Bonds6

About N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide

N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide (PubChem CID 4629276) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
PubChem CID4629276
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC NameN-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C23H20ClN3O3S/c1-2-30-20-8-4-6-16(14-20)22(29)27-23(31)26-19-11-9-18(10-12-19)25-21(28)15-5-3-7-17(24)13-15/h3-14H,2H2,1H3,(H,25,28)(H2,26,27,29,31)
InChIKeyCTXDENOVPGCPPK-UHFFFAOYSA-N
XLogP5.12
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide 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

3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629279
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
CID 4636699
2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 4941739
N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1048282
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17199750
N-[4-[(3-chlorobenzoyl)amino]phenyl]-3-propoxybenzamide
CID 2289371
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide (CID 4629276) is N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1.
What is the InChIKey of N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is CTXDENOVPGCPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-2-30-20-8-4-6-16(14-20)22(29)27-23(31)26-19-11-9-18(10-12-19)25-21(28)15-5-3-7-17(24)13-15/h3-14H,2H2,1H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide?
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 453.95 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 4629276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).