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

C14H12BrNS — CID 3001420

IUPAC3-bromo-N-(4-methylphenyl)benzenecarbothioamide
SMILESCc1ccc(NC(=S)c2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrNS/c1-10-5-7-13(8-6-10)16-14(17)11-3-2-4-12(15)9-11/h2-9H,1H3,(H,16,17)
InChIKeyTZNLXYINVSJAIP-UHFFFAOYSA-N
MW306.23 g/mol
LogP4.55
Rot. Bonds2

About 3-bromo-N-(4-methylphenyl)benzenecarbothioamide

3-bromo-N-(4-methylphenyl)benzenecarbothioamide (PubChem CID 3001420) has the molecular formula C14H12BrNS and a molecular weight of 306.23 g/mol. Its IUPAC name is 3-bromo-N-(4-methylphenyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-N-(4-methylphenyl)benzenecarbothioamide
PubChem CID3001420
Molecular FormulaC14H12BrNS
Molecular Weight306.23 g/mol
Exact Mass304.99
IUPAC Name3-bromo-N-(4-methylphenyl)benzenecarbothioamide
SMILESCc1ccc(NC(=S)c2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrNS/c1-10-5-7-13(8-6-10)16-14(17)11-3-2-4-12(15)9-11/h2-9H,1H3,(H,16,17)
InChIKeyTZNLXYINVSJAIP-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

3-bromo-N-(4-bromophenyl)benzenecarbothioamide
CID 3001424
3-bromo-N-(4-butylphenyl)benzenecarbothioamide
CID 3005909
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
CID 6047430
N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide
CID 71392820
3-bromo-N-(3-bromo-5-methylphenyl)benzamide
CID 107583869
N-(4-fluorophenyl)-4-methylbenzenecarbothioamide
CID 10399620
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
N-[4-(3-bromobenzoyl)phenyl]acetamide
CID 43337929
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279287
3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide
CID 108765874
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methylphenyl)benzenecarbothioamide?
The IUPAC name of 3-bromo-N-(4-methylphenyl)benzenecarbothioamide (CID 3001420) is 3-bromo-N-(4-methylphenyl)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-N-(4-methylphenyl)benzenecarbothioamide?
The canonical SMILES for 3-bromo-N-(4-methylphenyl)benzenecarbothioamide is Cc1ccc(NC(=S)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-(4-methylphenyl)benzenecarbothioamide?
The InChIKey is TZNLXYINVSJAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNS/c1-10-5-7-13(8-6-10)16-14(17)11-3-2-4-12(15)9-11/h2-9H,1H3,(H,16,17).
What are the key properties of 3-bromo-N-(4-methylphenyl)benzenecarbothioamide?
3-bromo-N-(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 3-bromo-N-(4-methylphenyl)benzenecarbothioamide is sourced from PubChem (CID 3001420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).