3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide

C15H12BrClN2OS — CID 104851591

IUPAC3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2cc(Cl)ccc2C(N)=S)c1
InChIInChI=1S/C15H12BrClN2OS/c1-8-4-9(6-10(16)5-8)15(20)19-13-7-11(17)2-3-12(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyBUBLSJVUKVILAH-UHFFFAOYSA-N
MW383.70 g/mol
LogP4.30
Rot. Bonds3

About 3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide

3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide (PubChem CID 104851591) has the molecular formula C15H12BrClN2OS and a molecular weight of 383.70 g/mol. Its IUPAC name is 3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide
PubChem CID104851591
Molecular FormulaC15H12BrClN2OS
Molecular Weight383.70 g/mol
Exact Mass381.95
IUPAC Name3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2cc(Cl)ccc2C(N)=S)c1
InChIInChI=1S/C15H12BrClN2OS/c1-8-4-9(6-10(16)5-8)15(20)19-13-7-11(17)2-3-12(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyBUBLSJVUKVILAH-UHFFFAOYSA-N
XLogP4.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 54.30
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

3-bromo-N-(2,5-dichlorophenyl)-5-methylbenzamide
CID 113460618
3-bromo-N-(4-chloro-2-methylphenyl)-5-methylbenzamide
CID 113460644
2-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide
CID 81110952
N-(2-carbamothioyl-5-chlorophenyl)-4-ethylbenzamide
CID 64916815
N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
CID 107798708
N-(2-carbamothioyl-5-chlorophenyl)-2-methylfuran-3-carboxamide
CID 64915208
N-(2-carbamothioyl-5-chlorophenyl)pyridazine-4-carboxamide
CID 104670500
N-(5-bromo-2-carbamothioylphenyl)-4-chloro-2-hydroxybenzamide
CID 107798593
N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide
CID 107798866
N-(2-carbamothioyl-5-chlorophenyl)-3-methylfuran-2-carboxamide
CID 64917019
N-(2-carbamothioyl-5-chlorophenyl)-5-chlorofuran-2-carboxamide
CID 106684980
3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide
CID 104851593

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide (CID 104851591) is 3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide is Cc1cc(Br)cc(C(=O)Nc2cc(Cl)ccc2C(N)=S)c1.
What is the InChIKey of 3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide?
The InChIKey is BUBLSJVUKVILAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2OS/c1-8-4-9(6-10(16)5-8)15(20)19-13-7-11(17)2-3-12(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20).
What are the key properties of 3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide?
3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide has a molecular weight of 383.70 g/mol, XLogP of 4.30, 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-5-chlorophenyl)-5-methylbenzamide is sourced from PubChem (CID 104851591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).