3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide

C23H20ClN3O3S — CID 4629279

IUPAC3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-2-30-20-12-6-15(7-13-20)21(28)27-23(31)26-19-10-8-18(9-11-19)25-22(29)16-4-3-5-17(24)14-16/h3-14H,2H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeyZUJPQHSUPCBPSV-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.12
Rot. Bonds6

About 3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide

3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide (PubChem CID 4629279) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
PubChem CID4629279
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-2-30-20-12-6-15(7-13-20)21(28)27-23(31)26-19-10-8-18(9-11-19)25-22(29)16-4-3-5-17(24)14-16/h3-14H,2H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeyZUJPQHSUPCBPSV-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

N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 4941739
3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide
CID 26164999
N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 881380
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide
CID 2936426
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
4-[(4-ethoxybenzoyl)carbamothioylamino]-N-hydroxybenzamide
CID 172645991
4-ethoxy-N-[(4-hydroxyphenyl)carbamothioyl]benzamide
CID 4948819
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247
N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
CID 4636699

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide (CID 4629279) is 3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide?
The InChIKey is ZUJPQHSUPCBPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-2-30-20-12-6-15(7-13-20)21(28)27-23(31)26-19-10-8-18(9-11-19)25-22(29)16-4-3-5-17(24)14-16/h3-14H,2H2,1H3,(H,25,29)(H2,26,27,28,31).
What are the key properties of 3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide?
3-chloro-N-[4-[(4-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 3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 4629279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).