3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione

C12H14F2N2OS — CID 113325556

IUPAC3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCCOCCCn1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C12H14F2N2OS/c1-2-17-5-3-4-16-10-7-8(13)6-9(14)11(10)15-12(16)18/h6-7H,2-5H2,1H3,(H,15,18)
InChIKeySMKHEIABOTWVRE-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.40
Rot. Bonds5

About 3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione

3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione (PubChem CID 113325556) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione
PubChem CID113325556
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCCOCCCn1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C12H14F2N2OS/c1-2-17-5-3-4-16-10-7-8(13)6-9(14)11(10)15-12(16)18/h6-7H,2-5H2,1H3,(H,15,18)
InChIKeySMKHEIABOTWVRE-UHFFFAOYSA-N
XLogP3.40
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.40
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

3-(3-cyclopentylpropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 106005890
methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 115508213
5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114101026
5-bromo-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 65347273
5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431371
5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508329
3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508474
5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508350
5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 115508093
5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione
CID 115508416
5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419518
6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82943549

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione (CID 113325556) is 3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione is CCOCCCn1c(=S)[nH]c2c(F)cc(F)cc21.
What is the InChIKey of 3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The InChIKey is SMKHEIABOTWVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c1-2-17-5-3-4-16-10-7-8(13)6-9(14)11(10)15-12(16)18/h6-7H,2-5H2,1H3,(H,15,18).
What are the key properties of 3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione?
3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione has a molecular weight of 272.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 113325556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).