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

C14H19ClN2OS — CID 106005824

IUPAC6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
SMILESCC(C)OCCCCn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C14H19ClN2OS/c1-10(2)18-8-4-3-7-17-13-6-5-11(15)9-12(13)16-14(17)19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,19)
InChIKeyJOYBDUBMGZSLBF-UHFFFAOYSA-N
MW298.84 g/mol
LogP4.56
Rot. Bonds6

About 6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione

6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione (PubChem CID 106005824) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
PubChem CID106005824
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
SMILESCC(C)OCCCCn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C14H19ClN2OS/c1-10(2)18-8-4-3-7-17-13-6-5-11(15)9-12(13)16-14(17)19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,19)
InChIKeyJOYBDUBMGZSLBF-UHFFFAOYSA-N
XLogP4.56
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 54.56
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

5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005837
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352
3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005792
6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82943549
6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione
CID 43659274
6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520840
6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
CID 63546914
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243
6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 54943845
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258
6-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 63318499
6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 62117376

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione (CID 106005824) is 6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione is CC(C)OCCCCn1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione?
The InChIKey is JOYBDUBMGZSLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-10(2)18-8-4-3-7-17-13-6-5-11(15)9-12(13)16-14(17)19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,19).
What are the key properties of 6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione?
6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione has a molecular weight of 298.84 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106005824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).