2-bromo-N-(butan-2-ylcarbamothioyl)benzamide

C12H15BrN2OS — CID 17137468

IUPAC2-bromo-N-(butan-2-ylcarbamothioyl)benzamide
SMILESCCC(C)NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C12H15BrN2OS/c1-3-8(2)14-12(17)15-11(16)9-6-4-5-7-10(9)13/h4-8H,3H2,1-2H3,(H2,14,15,16,17)
InChIKeyWJWITBLBSNECFH-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.85
Rot. Bonds3

About 2-bromo-N-(butan-2-ylcarbamothioyl)benzamide

2-bromo-N-(butan-2-ylcarbamothioyl)benzamide (PubChem CID 17137468) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 2-bromo-N-(butan-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(butan-2-ylcarbamothioyl)benzamide
PubChem CID17137468
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name2-bromo-N-(butan-2-ylcarbamothioyl)benzamide
SMILESCCC(C)NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C12H15BrN2OS/c1-3-8(2)14-12(17)15-11(16)9-6-4-5-7-10(9)13/h4-8H,3H2,1-2H3,(H2,14,15,16,17)
InChIKeyWJWITBLBSNECFH-UHFFFAOYSA-N
XLogP2.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(butan-2-ylcarbamothioyl)-2-methylbenzamide
CID 17137466
2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide
CID 1303945
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide
CID 7311411
2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094028
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
N-(butan-2-ylcarbamothioyl)-2-phenylacetamide
CID 17137462
2-bromo-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2239625
N-(4-aminobutan-2-yl)-2-bromobenzamide
CID 139298037
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
CID 43360744
N-butan-2-yl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17151357

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(butan-2-ylcarbamothioyl)benzamide?
The IUPAC name of 2-bromo-N-(butan-2-ylcarbamothioyl)benzamide (CID 17137468) is 2-bromo-N-(butan-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 2-bromo-N-(butan-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 2-bromo-N-(butan-2-ylcarbamothioyl)benzamide is CCC(C)NC(=S)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(butan-2-ylcarbamothioyl)benzamide?
The InChIKey is WJWITBLBSNECFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-3-8(2)14-12(17)15-11(16)9-6-4-5-7-10(9)13/h4-8H,3H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-bromo-N-(butan-2-ylcarbamothioyl)benzamide?
2-bromo-N-(butan-2-ylcarbamothioyl)benzamide has a molecular weight of 315.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(butan-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 17137468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).