3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide

C15H13BrN2OS — CID 107805603

IUPAC3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2cccc(Br)c2)c1C(N)=S
InChIInChI=1S/C15H13BrN2OS/c1-9-4-2-7-12(13(9)14(17)20)18-15(19)10-5-3-6-11(16)8-10/h2-8H,1H3,(H2,17,20)(H,18,19)
InChIKeyBEDNAMNCVZVFRP-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.64
Rot. Bonds3

About 3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide

3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide (PubChem CID 107805603) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide
PubChem CID107805603
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2cccc(Br)c2)c1C(N)=S
InChIInChI=1S/C15H13BrN2OS/c1-9-4-2-7-12(13(9)14(17)20)18-15(19)10-5-3-6-11(16)8-10/h2-8H,1H3,(H2,17,20)(H,18,19)
InChIKeyBEDNAMNCVZVFRP-UHFFFAOYSA-N
XLogP3.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.64
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-(2-carbamothioyl-3-methylphenyl)benzamide
CID 107805642
N-(2-carbamothioyl-3-methylphenyl)-3,5-dihydroxybenzamide
CID 107805537
5-bromo-N-(2-carbamothioyl-3-methylphenyl)-2-fluorobenzamide
CID 107805652
N-(2-carbamothioyl-3-methylphenyl)-5-methylfuran-3-carboxamide
CID 107805578
N-(2-carbamothioyl-3-methylphenyl)-3-fluoro-5-methylbenzamide
CID 107805792
3-bromo-N-(3-hydroxy-2-methylphenyl)benzamide
CID 64793442
3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
(2-carbamothioyl-3-methylphenyl)urea
CID 107798936
N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide
CID 107805688
3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide
CID 107789578
2-[(3,5-dibromobenzoyl)amino]-6-methylbenzoic acid
CID 107971461

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide?
The IUPAC name of 3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide (CID 107805603) is 3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide.
What is the SMILES notation for 3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide?
The canonical SMILES for 3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide is Cc1cccc(NC(=O)c2cccc(Br)c2)c1C(N)=S.
What is the InChIKey of 3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide?
The InChIKey is BEDNAMNCVZVFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-9-4-2-7-12(13(9)14(17)20)18-15(19)10-5-3-6-11(16)8-10/h2-8H,1H3,(H2,17,20)(H,18,19).
What are the key properties of 3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide?
3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide has a molecular weight of 349.25 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide is sourced from PubChem (CID 107805603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).