3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione

C13H14FIN2S — CID 113475610

IUPAC3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCC(Cn1c(=S)[nH]c2cc(I)c(F)cc21)C1CC1
InChIInChI=1S/C13H14FIN2S/c1-7(8-2-3-8)6-17-12-4-9(14)10(15)5-11(12)16-13(17)18/h4-5,7-8H,2-3,6H2,1H3,(H,16,18)
InChIKeyLSMAWEFLXSBHMN-UHFFFAOYSA-N
MW376.24 g/mol
LogP4.49
Rot. Bonds3

About 3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione

3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione (PubChem CID 113475610) has the molecular formula C13H14FIN2S and a molecular weight of 376.24 g/mol. Its IUPAC name is 3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
PubChem CID113475610
Molecular FormulaC13H14FIN2S
Molecular Weight376.24 g/mol
Exact Mass375.99
IUPAC Name3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCC(Cn1c(=S)[nH]c2cc(I)c(F)cc21)C1CC1
InChIInChI=1S/C13H14FIN2S/c1-7(8-2-3-8)6-17-12-4-9(14)10(15)5-11(12)16-13(17)18/h4-5,7-8H,2-3,6H2,1H3,(H,16,18)
InChIKeyLSMAWEFLXSBHMN-UHFFFAOYSA-N
XLogP4.49
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione (CID 113475610) is 3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione is CC(Cn1c(=S)[nH]c2cc(I)c(F)cc21)C1CC1.
What is the InChIKey of 3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is LSMAWEFLXSBHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FIN2S/c1-7(8-2-3-8)6-17-12-4-9(14)10(15)5-11(12)16-13(17)18/h4-5,7-8H,2-3,6H2,1H3,(H,16,18).
What are the key properties of 3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 376.24 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 113475610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).