5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione

C14H18Cl2N2OS — CID 106005837

IUPAC5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
SMILESCC(C)OCCCCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C14H18Cl2N2OS/c1-9(2)19-6-4-3-5-18-13-8-11(16)10(15)7-12(13)17-14(18)20/h7-9H,3-6H2,1-2H3,(H,17,20)
InChIKeyBXQJWGBTNHENSQ-UHFFFAOYSA-N
MW333.28 g/mol
LogP5.21
Rot. Bonds6

About 5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione

5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione (PubChem CID 106005837) has the molecular formula C14H18Cl2N2OS and a molecular weight of 333.28 g/mol. Its IUPAC name is 5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
PubChem CID106005837
Molecular FormulaC14H18Cl2N2OS
Molecular Weight333.28 g/mol
Exact Mass332.05
IUPAC Name5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
SMILESCC(C)OCCCCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C14H18Cl2N2OS/c1-9(2)19-6-4-3-5-18-13-8-11(16)10(15)7-12(13)17-14(18)20/h7-9H,3-6H2,1-2H3,(H,17,20)
InChIKeyBXQJWGBTNHENSQ-UHFFFAOYSA-N
XLogP5.21
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.28
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005824
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005792
5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82944297
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
2-[2-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236090
3-(2-but-3-enoxyethyl)-5,6-dichloro-1H-benzimidazole-2-thione
CID 106405725
3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione
CID 113254458
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352
5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689526
5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462845
5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 106171626

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione (CID 106005837) is 5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione is CC(C)OCCCCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione?
The InChIKey is BXQJWGBTNHENSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2OS/c1-9(2)19-6-4-3-5-18-13-8-11(16)10(15)7-12(13)17-14(18)20/h7-9H,3-6H2,1-2H3,(H,17,20).
What are the key properties of 5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione?
5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione has a molecular weight of 333.28 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106005837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).