2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide

C23H20ClN3O3S — CID 4941739

IUPAC2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-2-30-18-12-10-17(11-13-18)25-22(29)19-8-3-4-9-20(19)26-23(31)27-21(28)15-6-5-7-16(24)14-15/h3-14H,2H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeySVCDXHMZHPSKIV-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.12
Rot. Bonds6

About 2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide

2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide (PubChem CID 4941739) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
PubChem CID4941739
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-2-30-18-12-10-17(11-13-18)25-22(29)19-8-3-4-9-20(19)26-23(31)27-21(28)15-6-5-7-16(24)14-15/h3-14H,2H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeySVCDXHMZHPSKIV-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

3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629279
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4941693
3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 4941688
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 881380
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4957707
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
CID 17140529
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide?
The IUPAC name of 2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide (CID 4941739) is 2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide.
What is the SMILES notation for 2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide?
The canonical SMILES for 2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide?
The InChIKey is SVCDXHMZHPSKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-2-30-18-12-10-17(11-13-18)25-22(29)19-8-3-4-9-20(19)26-23(31)27-21(28)15-6-5-7-16(24)14-15/h3-14H,2H2,1H3,(H,25,29)(H2,26,27,28,31).
What are the key properties of 2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide?
2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)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-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 4941739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).