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

C17H16Br2N2O2S — CID 17343040

IUPAC3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1Br
InChIInChI=1S/C17H16Br2N2O2S/c1-2-9-23-15-8-7-11(10-13(15)19)16(22)21-17(24)20-14-6-4-3-5-12(14)18/h3-8,10H,2,9H2,1H3,(H2,20,21,22,24)
InChIKeySIPDUZAVJLQTFA-UHFFFAOYSA-N
MW472.20 g/mol
LogP5.13
Rot. Bonds5

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

3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide (PubChem CID 17343040) has the molecular formula C17H16Br2N2O2S and a molecular weight of 472.20 g/mol. Its IUPAC name is 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
PubChem CID17343040
Molecular FormulaC17H16Br2N2O2S
Molecular Weight472.20 g/mol
Exact Mass469.93
IUPAC Name3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1Br
InChIInChI=1S/C17H16Br2N2O2S/c1-2-9-23-15-8-7-11(10-13(15)19)16(22)21-17(24)20-14-6-4-3-5-12(14)18/h3-8,10H,2,9H2,1H3,(H2,20,21,22,24)
InChIKeySIPDUZAVJLQTFA-UHFFFAOYSA-N
XLogP5.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.20
LogP ≤ 55.13
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-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide
CID 17094077
3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343043
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide
CID 4960310
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343107
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674
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-bromophenyl)carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide (CID 17343040) is 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1Br.
What is the InChIKey of 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide?
The InChIKey is SIPDUZAVJLQTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O2S/c1-2-9-23-15-8-7-11(10-13(15)19)16(22)21-17(24)20-14-6-4-3-5-12(14)18/h3-8,10H,2,9H2,1H3,(H2,20,21,22,24).
What are the key properties of 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide has a molecular weight of 472.20 g/mol, XLogP of 5.13, 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-bromophenyl)carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17343040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).