3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione

C14H17F3N2OS — CID 82942367

IUPAC3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCCCOCCCn1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H17F3N2OS/c1-2-7-20-8-3-6-19-12-5-4-10(14(15,16)17)9-11(12)18-13(19)21/h4-5,9H,2-3,6-8H2,1H3,(H,18,21)
InChIKeyWFWUEHMTLUSPQO-UHFFFAOYSA-N
MW318.36 g/mol
LogP4.53
Rot. Bonds6

About 3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione

3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 82942367) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
PubChem CID82942367
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCCCOCCCn1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H17F3N2OS/c1-2-7-20-8-3-6-19-12-5-4-10(14(15,16)17)9-11(12)18-13(19)21/h4-5,9H,2-3,6-8H2,1H3,(H,18,21)
InChIKeyWFWUEHMTLUSPQO-UHFFFAOYSA-N
XLogP4.53
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (CID 82942367) is 3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is CCCOCCCn1c(=S)[nH]c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is WFWUEHMTLUSPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-2-7-20-8-3-6-19-12-5-4-10(14(15,16)17)9-11(12)18-13(19)21/h4-5,9H,2-3,6-8H2,1H3,(H,18,21).
What are the key properties of 3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 318.36 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 82942367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).