3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

C22H18ClN3O3S — CID 4938260

IUPAC3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)c1ccccc1OCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C22H18ClN3O3S/c23-17-10-6-9-16(13-17)20(27)24-22(30)26-25-21(28)18-11-4-5-12-19(18)29-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,25,28)(H2,24,26,27,30)
InChIKeyROWKYELFJSSVNB-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.87
Rot. Bonds5

About 3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4938260) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4938260
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)c1ccccc1OCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C22H18ClN3O3S/c23-17-10-6-9-16(13-17)20(27)24-22(30)26-25-21(28)18-11-4-5-12-19(18)29-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,25,28)(H2,24,26,27,30)
InChIKeyROWKYELFJSSVNB-UHFFFAOYSA-N
XLogP3.87
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide 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-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938215
3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938197
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343234
N'-benzoyl-2-phenylmethoxybenzohydrazide
CID 4938014
(E)-3-naphthalen-1-yl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6234474
2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4954822
ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate
CID 6234490
3-chloro-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]benzamide
CID 23019932
3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4940623
N'-(3-butoxybenzoyl)-2-phenylmethoxybenzohydrazide
CID 4956794
3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957325

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (CID 4938260) is 3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is O=C(NC(=S)NNC(=O)c1ccccc1OCc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is ROWKYELFJSSVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c23-17-10-6-9-16(13-17)20(27)24-22(30)26-25-21(28)18-11-4-5-12-19(18)29-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,25,28)(H2,24,26,27,30).
What are the key properties of 3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 439.92 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4938260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).