4-bromo-N-(prop-2-enylcarbamothioyl)benzamide

C11H11BrN2OS — CID 54792076

IUPAC4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
SMILESC=CCNC(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2OS/c1-2-7-13-11(16)14-10(15)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H2,13,14,15,16)
InChIKeyHPYLKRGNZZGIDW-UHFFFAOYSA-N
MW299.19 g/mol
LogP2.24
Rot. Bonds3

About 4-bromo-N-(prop-2-enylcarbamothioyl)benzamide

4-bromo-N-(prop-2-enylcarbamothioyl)benzamide (PubChem CID 54792076) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 4-bromo-N-(prop-2-enylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
PubChem CID54792076
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
SMILESC=CCNC(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2OS/c1-2-7-13-11(16)14-10(15)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H2,13,14,15,16)
InChIKeyHPYLKRGNZZGIDW-UHFFFAOYSA-N
XLogP2.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yloxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 4952255
4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide
CID 54791375
3,5-dichloro-N-(prop-2-enylcarbamothioyl)benzamide
CID 17133810
3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 18822898
4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
CID 54791437
N-(prop-2-enylcarbamothioyl)furan-2-carboxamide
CID 2294785
5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide
CID 17051209
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
4-bromo-N'-but-3-enethioylbenzohydrazide
CID 2313028
N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169590
4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 25495143

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(prop-2-enylcarbamothioyl)benzamide?
The IUPAC name of 4-bromo-N-(prop-2-enylcarbamothioyl)benzamide (CID 54792076) is 4-bromo-N-(prop-2-enylcarbamothioyl)benzamide.
What is the SMILES notation for 4-bromo-N-(prop-2-enylcarbamothioyl)benzamide?
The canonical SMILES for 4-bromo-N-(prop-2-enylcarbamothioyl)benzamide is C=CCNC(=S)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(prop-2-enylcarbamothioyl)benzamide?
The InChIKey is HPYLKRGNZZGIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-2-7-13-11(16)14-10(15)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H2,13,14,15,16).
What are the key properties of 4-bromo-N-(prop-2-enylcarbamothioyl)benzamide?
4-bromo-N-(prop-2-enylcarbamothioyl)benzamide has a molecular weight of 299.19 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(prop-2-enylcarbamothioyl)benzamide is sourced from PubChem (CID 54792076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).