N-(2-bromo-4-methylphenyl)benzenecarbothioamide

C14H12BrNS — CID 102044328

IUPACN-(2-bromo-4-methylphenyl)benzenecarbothioamide
SMILESCc1ccc(NC(=S)c2ccccc2)c(Br)c1
InChIInChI=1S/C14H12BrNS/c1-10-7-8-13(12(15)9-10)16-14(17)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)
InChIKeyMCQLMCCSHVXYTR-UHFFFAOYSA-N
MW306.23 g/mol
LogP4.55
Rot. Bonds2

About N-(2-bromo-4-methylphenyl)benzenecarbothioamide

N-(2-bromo-4-methylphenyl)benzenecarbothioamide (PubChem CID 102044328) has the molecular formula C14H12BrNS and a molecular weight of 306.23 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)benzenecarbothioamide
PubChem CID102044328
Molecular FormulaC14H12BrNS
Molecular Weight306.23 g/mol
Exact Mass304.99
IUPAC NameN-(2-bromo-4-methylphenyl)benzenecarbothioamide
SMILESCc1ccc(NC(=S)c2ccccc2)c(Br)c1
InChIInChI=1S/C14H12BrNS/c1-10-7-8-13(12(15)9-10)16-14(17)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)
InChIKeyMCQLMCCSHVXYTR-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-methylphenyl)-3-methylthiourea
CID 7941197
N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide
CID 802864
1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364985
phenyl N-(2-bromo-4-methylphenyl)carbamate
CID 3453949
3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877034
N-(2-bromo-5-fluorophenyl)benzenecarbothioamide
CID 14545492
N-(2-bromo-4-methylphenyl)-2,2-diphenylacetamide
CID 1001609
N-benzyl-2-bromo-4-methylaniline
CID 11242845
N-(2-fluorophenyl)-4-methylbenzenecarbothioamide
CID 10399619
N-(2-bromo-4-methylphenyl)-3-phenylbutanamide
CID 47096965
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide
CID 54784823
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54784442

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)benzenecarbothioamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)benzenecarbothioamide (CID 102044328) is N-(2-bromo-4-methylphenyl)benzenecarbothioamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)benzenecarbothioamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)benzenecarbothioamide is Cc1ccc(NC(=S)c2ccccc2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)benzenecarbothioamide?
The InChIKey is MCQLMCCSHVXYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNS/c1-10-7-8-13(12(15)9-10)16-14(17)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17).
What are the key properties of N-(2-bromo-4-methylphenyl)benzenecarbothioamide?
N-(2-bromo-4-methylphenyl)benzenecarbothioamide has a molecular weight of 306.23 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)benzenecarbothioamide is sourced from PubChem (CID 102044328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).