3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide

C17H15BrCl2N2O2S — CID 17343043

IUPAC3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1Br
InChIInChI=1S/C17H15BrCl2N2O2S/c1-2-8-24-14-7-6-10(9-11(14)18)16(23)22-17(25)21-13-5-3-4-12(19)15(13)20/h3-7,9H,2,8H2,1H3,(H2,21,22,23,25)
InChIKeyPZBQZKNWCPWKRL-UHFFFAOYSA-N
MW462.20 g/mol
LogP5.67
Rot. Bonds5

About 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide

3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide (PubChem CID 17343043) has the molecular formula C17H15BrCl2N2O2S and a molecular weight of 462.20 g/mol. Its IUPAC name is 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide
PubChem CID17343043
Molecular FormulaC17H15BrCl2N2O2S
Molecular Weight462.20 g/mol
Exact Mass459.94
IUPAC Name3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1Br
InChIInChI=1S/C17H15BrCl2N2O2S/c1-2-8-24-14-7-6-10(9-11(14)18)16(23)22-17(25)21-13-5-3-4-12(19)15(13)20/h3-7,9H,2,8H2,1H3,(H2,21,22,23,25)
InChIKeyPZBQZKNWCPWKRL-UHFFFAOYSA-N
XLogP5.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.20
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 1335778
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide
CID 17094077
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601
3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343107
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138
3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197836

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide (CID 17343043) is 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1Br.
What is the InChIKey of 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide?
The InChIKey is PZBQZKNWCPWKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2N2O2S/c1-2-8-24-14-7-6-10(9-11(14)18)16(23)22-17(25)21-13-5-3-4-12(19)15(13)20/h3-7,9H,2,8H2,1H3,(H2,21,22,23,25).
What are the key properties of 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide has a molecular weight of 462.20 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17343043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).