6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione

C11H13FN2OS — CID 43660911

IUPAC6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione
SMILESCOCCCn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C11H13FN2OS/c1-15-6-2-5-14-10-4-3-8(12)7-9(10)13-11(14)16/h3-4,7H,2,5-6H2,1H3,(H,13,16)
InChIKeyADOCPVYXTLBYCD-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.87
Rot. Bonds4

About 6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione

6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione (PubChem CID 43660911) has the molecular formula C11H13FN2OS and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione
PubChem CID43660911
Molecular FormulaC11H13FN2OS
Molecular Weight240.30 g/mol
Exact Mass240.07
IUPAC Name6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione
SMILESCOCCCn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C11H13FN2OS/c1-15-6-2-5-14-10-4-3-8(12)7-9(10)13-11(14)16/h3-4,7H,2,5-6H2,1H3,(H,13,16)
InChIKeyADOCPVYXTLBYCD-UHFFFAOYSA-N
XLogP2.87
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.87
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 6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione (CID 43660911) is 6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione is COCCCn1c(=S)[nH]c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione?
The InChIKey is ADOCPVYXTLBYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2OS/c1-15-6-2-5-14-10-4-3-8(12)7-9(10)13-11(14)16/h3-4,7H,2,5-6H2,1H3,(H,13,16).
What are the key properties of 6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione?
6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione has a molecular weight of 240.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-methoxypropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).