3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione

C14H12F2N2S2 — CID 115508474

IUPAC3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCCc1ccsc1Cn1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C14H12F2N2S2/c1-2-8-3-4-20-12(8)7-18-11-6-9(15)5-10(16)13(11)17-14(18)19/h3-6H,2,7H2,1H3,(H,17,19)
InChIKeyGLOICSBWWJFKCJ-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.65
Rot. Bonds3

About 3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione

3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione (PubChem CID 115508474) has the molecular formula C14H12F2N2S2 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione
PubChem CID115508474
Molecular FormulaC14H12F2N2S2
Molecular Weight310.39 g/mol
Exact Mass310.04
IUPAC Name3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCCc1ccsc1Cn1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C14H12F2N2S2/c1-2-8-3-4-20-12(8)7-18-11-6-9(15)5-10(16)13(11)17-14(18)19/h3-6H,2,7H2,1H3,(H,17,19)
InChIKeyGLOICSBWWJFKCJ-UHFFFAOYSA-N
XLogP4.65
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592398
5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508329
5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 115508093
methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 115508213
5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508350
5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419518
5,7-difluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 113325591
5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114101026
3-(3-cyclopentylpropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 106005890
5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 115508421
5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431371
7-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione
CID 60789505

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione (CID 115508474) is 3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione is CCc1ccsc1Cn1c(=S)[nH]c2c(F)cc(F)cc21.
What is the InChIKey of 3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione?
The InChIKey is GLOICSBWWJFKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2S2/c1-2-8-3-4-20-12(8)7-18-11-6-9(15)5-10(16)13(11)17-14(18)19/h3-6H,2,7H2,1H3,(H,17,19).
What are the key properties of 3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione?
3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione has a molecular weight of 310.39 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).