5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione

C14H10Br2N2S — CID 65347276

IUPAC5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3ccc(Br)cc32)ccc1Br
InChIInChI=1S/C14H10Br2N2S/c1-8-6-10(3-4-11(8)16)18-13-7-9(15)2-5-12(13)17-14(18)19/h2-7H,1H3,(H,17,19)
InChIKeyWTLMLTQDNODRPV-UHFFFAOYSA-N
MW398.12 g/mol
LogP5.52
Rot. Bonds1

About 5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione

5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione (PubChem CID 65347276) has the molecular formula C14H10Br2N2S and a molecular weight of 398.12 g/mol. Its IUPAC name is 5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione
PubChem CID65347276
Molecular FormulaC14H10Br2N2S
Molecular Weight398.12 g/mol
Exact Mass395.89
IUPAC Name5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3ccc(Br)cc32)ccc1Br
InChIInChI=1S/C14H10Br2N2S/c1-8-6-10(3-4-11(8)16)18-13-7-9(15)2-5-12(13)17-14(18)19/h2-7H,1H3,(H,17,19)
InChIKeyWTLMLTQDNODRPV-UHFFFAOYSA-N
XLogP5.52
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.12
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(+)-(S)-8-Bromo-1,2,4,5,6,7-hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-thioxoimidazol[4,51-jk][1,4]benzodiazepine
CID 3000846
1-(4-Bromophenyl)-3-(3-methylphenyl)thiourea
CID 977124
N-(4-bromo-3-methylphenyl)-N'-phenylthiourea
CID 2234361
(11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
CID 44583147
(11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
CID 3000785
Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 8-bromo-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-
CID 3010447
1-[3-(4-Bromophenyl)prop-2-yn-1-yl]-1,3-dihydro-2h-benzimidazole-2-thione
CID 129793332
8-bromo-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione
CID 76326221
6-Bromo-2-(4-fluorophenyl)-3-methyl-1,2-dihydrobenzimidazole
CID 170319305
6-Bromo-2-(3-fluorophenyl)-3-methyl-1,2-dihydrobenzimidazole
CID 170319313
1-[2-Amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea
CID 175174384
4-bromo-5,6-dimethyl-1H-benzimidazole-2-thiol
CID 685972

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione (CID 65347276) is 5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione is Cc1cc(-n2c(=S)[nH]c3ccc(Br)cc32)ccc1Br.
What is the InChIKey of 5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is WTLMLTQDNODRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2S/c1-8-6-10(3-4-11(8)16)18-13-7-9(15)2-5-12(13)17-14(18)19/h2-7H,1H3,(H,17,19).
What are the key properties of 5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione?
5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 398.12 g/mol, XLogP of 5.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 65347276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).