2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide

C23H20ClN3O3S — CID 1048281

IUPAC2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIInChI=1S/C23H20ClN3O3S/c1-2-30-18-10-5-7-15(13-18)21(28)27-23(31)26-17-9-6-8-16(14-17)25-22(29)19-11-3-4-12-20(19)24/h3-14H,2H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeyGCEDRZCYVLXIPE-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.12
Rot. Bonds6

About 2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide

2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide (PubChem CID 1048281) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
PubChem CID1048281
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIInChI=1S/C23H20ClN3O3S/c1-2-30-18-10-5-7-15(13-18)21(28)27-23(31)26-17-9-6-8-16(14-17)25-22(29)19-11-3-4-12-20(19)24/h3-14H,2H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeyGCEDRZCYVLXIPE-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'}

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Related Compounds

2-chloro-N-{3-[(3-methoxybenzoyl)amino]phenyl}benzamide
CID 1365873
3-ethoxy-N-(phenylcarbamothioyl)benzamide
CID 883514
3-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-oxomethyl]amino]phenoxy]-N-methylbenzamide
CID 10173949
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048203
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
2-Chloro-5-({[(3-isopropoxybenzoyl)amino]carbonothioyl}amino)benzoic acid
CID 1328504
2-chloro-N-[3-({[(3-isopropoxybenzoyl)amino]carbonothioyl}amino)phenyl]benzamide
CID 1338530
2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide
CID 1346520
2,4-Dichloro-N-[3-(3-methoxybenzamido)phenyl]benzamide
CID 1365243
2-chloro-N-[3-[(3-propoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 1718307
5-[(3-Butoxybenzoyl)carbamothioylamino]-2-chlorobenzoic acid
CID 1846652

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide (CID 1048281) is 2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide is CCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1.
What is the InChIKey of 2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide?
The InChIKey is GCEDRZCYVLXIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-2-30-18-10-5-7-15(13-18)21(28)27-23(31)26-17-9-6-8-16(14-17)25-22(29)19-11-3-4-12-20(19)24/h3-14H,2H2,1H3,(H,25,29)(H2,26,27,28,31).
What are the key properties of 2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide?
2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide 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 2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 1048281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).