6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione

C16H15BrN2S — CID 63547463

IUPAC6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione
SMILESCCCc1ccccc1-n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C16H15BrN2S/c1-2-5-11-6-3-4-7-14(11)19-15-9-8-12(17)10-13(15)18-16(19)20/h3-4,6-10H,2,5H2,1H3,(H,18,20)
InChIKeyNWKWXJXSDPKMQF-UHFFFAOYSA-N
MW347.28 g/mol
LogP5.40
Rot. Bonds3

About 6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione

6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione (PubChem CID 63547463) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione
PubChem CID63547463
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC Name6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione
SMILESCCCc1ccccc1-n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C16H15BrN2S/c1-2-5-11-6-3-4-7-14(11)19-15-9-8-12(17)10-13(15)18-16(19)20/h3-4,6-10H,2,5H2,1H3,(H,18,20)
InChIKeyNWKWXJXSDPKMQF-UHFFFAOYSA-N
XLogP5.40
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione (CID 63547463) is 6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione is CCCc1ccccc1-n1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is NWKWXJXSDPKMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c1-2-5-11-6-3-4-7-14(11)19-15-9-8-12(17)10-13(15)18-16(19)20/h3-4,6-10H,2,5H2,1H3,(H,18,20).
What are the key properties of 6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione?
6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 347.28 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63547463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).