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

C12H13BrN2OS — CID 2235302

IUPAC3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide
SMILESC=CCNC(=S)NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C12H13BrN2OS/c1-3-6-14-12(17)15-11(16)9-5-4-8(2)10(13)7-9/h3-5,7H,1,6H2,2H3,(H2,14,15,16,17)
InChIKeyIVPQDFFJOXYGFM-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.55
Rot. Bonds3

About 3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide

3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide (PubChem CID 2235302) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide
PubChem CID2235302
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide
SMILESC=CCNC(=S)NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C12H13BrN2OS/c1-3-6-14-12(17)15-11(16)9-5-4-8(2)10(13)7-9/h3-5,7H,1,6H2,2H3,(H2,14,15,16,17)
InChIKeyIVPQDFFJOXYGFM-UHFFFAOYSA-N
XLogP2.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide?
The IUPAC name of 3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide (CID 2235302) is 3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide is C=CCNC(=S)NC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide?
The InChIKey is IVPQDFFJOXYGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-3-6-14-12(17)15-11(16)9-5-4-8(2)10(13)7-9/h3-5,7H,1,6H2,2H3,(H2,14,15,16,17).
What are the key properties of 3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide?
3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide has a molecular weight of 313.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(prop-2-enylcarbamothioyl)benzamide is sourced from PubChem (CID 2235302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).