3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide

C17H16BrClN2O3S — CID 1338797

IUPAC3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(Cl)c2)cc1Br
InChIInChI=1S/C17H16BrClN2O3S/c1-3-24-14-6-4-10(8-12(14)18)16(22)21-17(25)20-11-5-7-15(23-2)13(19)9-11/h4-9H,3H2,1-2H3,(H2,20,21,22,25)
InChIKeyLQPITKVCBCZUMW-UHFFFAOYSA-N
MW443.75 g/mol
LogP4.64
Rot. Bonds5

About 3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide

3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide (PubChem CID 1338797) has the molecular formula C17H16BrClN2O3S and a molecular weight of 443.75 g/mol. Its IUPAC name is 3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
PubChem CID1338797
Molecular FormulaC17H16BrClN2O3S
Molecular Weight443.75 g/mol
Exact Mass441.98
IUPAC Name3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(Cl)c2)cc1Br
InChIInChI=1S/C17H16BrClN2O3S/c1-3-24-14-6-4-10(8-12(14)18)16(22)21-17(25)20-11-5-7-15(23-2)13(19)9-11/h4-9H,3H2,1-2H3,(H2,20,21,22,25)
InChIKeyLQPITKVCBCZUMW-UHFFFAOYSA-N
XLogP4.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.75
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116440
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598
N-(3-bromo-4-methoxyphenyl)-3-chloro-4-methoxybenzamide
CID 3529705
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097847

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide (CID 1338797) is 3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide?
The InChIKey is LQPITKVCBCZUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O3S/c1-3-24-14-6-4-10(8-12(14)18)16(22)21-17(25)20-11-5-7-15(23-2)13(19)9-11/h4-9H,3H2,1-2H3,(H2,20,21,22,25).
What are the key properties of 3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide?
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide has a molecular weight of 443.75 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 1338797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).