5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide

C15H12Br2N2O2S — CID 17094507

IUPAC5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1Br
InChIInChI=1S/C15H12Br2N2O2S/c1-21-13-7-6-9(16)8-10(13)14(20)19-15(22)18-12-5-3-2-4-11(12)17/h2-8H,1H3,(H2,18,19,20,22)
InChIKeyRCCNMHYEVMUIPI-UHFFFAOYSA-N
MW444.15 g/mol
LogP4.35
Rot. Bonds3

About 5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide

5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide (PubChem CID 17094507) has the molecular formula C15H12Br2N2O2S and a molecular weight of 444.15 g/mol. Its IUPAC name is 5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
PubChem CID17094507
Molecular FormulaC15H12Br2N2O2S
Molecular Weight444.15 g/mol
Exact Mass441.90
IUPAC Name5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1Br
InChIInChI=1S/C15H12Br2N2O2S/c1-21-13-7-6-9(16)8-10(13)14(20)19-15(22)18-12-5-3-2-4-11(12)17/h2-8H,1H3,(H2,18,19,20,22)
InChIKeyRCCNMHYEVMUIPI-UHFFFAOYSA-N
XLogP4.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.15
LogP ≤ 54.35
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

5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17186889
5-bromo-2-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1290230
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 4503334
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide
CID 17094512
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751
2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
CID 1304122
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide (CID 17094507) is 5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1Br.
What is the InChIKey of 5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is RCCNMHYEVMUIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O2S/c1-21-13-7-6-9(16)8-10(13)14(20)19-15(22)18-12-5-3-2-4-11(12)17/h2-8H,1H3,(H2,18,19,20,22).
What are the key properties of 5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide?
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 444.15 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17094507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).