3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione

C14H20N2OS — CID 106005792

IUPAC3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
SMILESCC(C)OCCCCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C14H20N2OS/c1-11(2)17-10-6-5-9-16-13-8-4-3-7-12(13)15-14(16)18/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,15,18)
InChIKeyYYZGKXYNCOAFCR-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.90
Rot. Bonds6

About 3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione

3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione (PubChem CID 106005792) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
PubChem CID106005792
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
SMILESCC(C)OCCCCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C14H20N2OS/c1-11(2)17-10-6-5-9-16-13-8-4-3-7-12(13)15-14(16)18/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,15,18)
InChIKeyYYZGKXYNCOAFCR-UHFFFAOYSA-N
XLogP3.90
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.90
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-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005837
3-(3-methylbutyl)-1H-benzimidazole-2-thione
CID 950656
3-(3-aminopropyl)-1H-benzimidazole-2-thione
CID 83417654
3-(3-phenylbutyl)-1H-benzimidazole-2-thione
CID 63545140
3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione
CID 114469084
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid
CID 14453587
N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 55206777
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile
CID 2809686
zinc 3-methyl-1H-benzimidazole-2-thione
CID 18320450
3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 29066010
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005117

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione (CID 106005792) is 3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione is CC(C)OCCCCn1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione?
The InChIKey is YYZGKXYNCOAFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-11(2)17-10-6-5-9-16-13-8-4-3-7-12(13)15-14(16)18/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,15,18).
What are the key properties of 3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione?
3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione has a molecular weight of 264.39 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106005792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).