5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide

C12H15BrN2O2S — CID 17094512

IUPAC5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)NC(C)C
InChIInChI=1S/C12H15BrN2O2S/c1-7(2)14-12(18)15-11(16)9-6-8(13)4-5-10(9)17-3/h4-7H,1-3H3,(H2,14,15,16,18)
InChIKeyBCDLCVVULWWHMY-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.47
Rot. Bonds3

About 5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide

5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide (PubChem CID 17094512) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide
PubChem CID17094512
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)NC(C)C
InChIInChI=1S/C12H15BrN2O2S/c1-7(2)14-12(18)15-11(16)9-6-8(13)4-5-10(9)17-3/h4-7H,1-3H3,(H2,14,15,16,18)
InChIKeyBCDLCVVULWWHMY-UHFFFAOYSA-N
XLogP2.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.47
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-(methylcarbamothioyl)benzamide
CID 17094573
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide
CID 17141042
5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17353296
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051960
5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 17094680
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
CID 17094632

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide (CID 17094512) is 5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide is COc1ccc(Br)cc1C(=O)NC(=S)NC(C)C.
What is the InChIKey of 5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide?
The InChIKey is BCDLCVVULWWHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-7(2)14-12(18)15-11(16)9-6-8(13)4-5-10(9)17-3/h4-7H,1-3H3,(H2,14,15,16,18).
What are the key properties of 5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide?
5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide has a molecular weight of 331.24 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 17094512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).