3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione

C12H13FN2O2S2 — CID 54919810

IUPAC3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCC(n2c(=S)[nH]c3c(F)cccc32)CC1
InChIInChI=1S/C12H13FN2O2S2/c13-9-2-1-3-10-11(9)14-12(18)15(10)8-4-6-19(16,17)7-5-8/h1-3,8H,4-7H2,(H,14,18)
InChIKeySBLVSZISEBCEDF-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.59
Rot. Bonds1

About 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione

3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione (PubChem CID 54919810) has the molecular formula C12H13FN2O2S2 and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione
PubChem CID54919810
Molecular FormulaC12H13FN2O2S2
Molecular Weight300.38 g/mol
Exact Mass300.04
IUPAC Name3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCC(n2c(=S)[nH]c3c(F)cccc32)CC1
InChIInChI=1S/C12H13FN2O2S2/c13-9-2-1-3-10-11(9)14-12(18)15(10)8-4-6-19(16,17)7-5-8/h1-3,8H,4-7H2,(H,14,18)
InChIKeySBLVSZISEBCEDF-UHFFFAOYSA-N
XLogP2.59
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-(1,1-dioxidotetrahydro-3-thienyl)-N'-phenylthiourea
CID 2896545
1-Hydroxy-3-{[(phenylamino)thioxomethyl]propylamino}thiolan-1-one
CID 2896853
1-Hydroxy-3-{[(phenylamino)thioxomethyl]amino}thiolan-1-one
CID 2831170
(3aS,6aR)-1-phenyltetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide
CID 8022704
1-(4-fluorophenyl)-3-phenyltetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide
CID 2947160
1-allyl-3-(4-fluorophenyl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide
CID 2972168
2-(Piperidin-1-ylsulfonylmethyl)-2-(trifluoromethyl)-1,3-dihydrobenzimidazole
CID 10593920
1-N-(1,1-dioxothian-4-yl)-4-fluorobenzene-1,2-diamine
CID 43614847
3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione
CID 43660082
3-(1,1-dioxothian-4-yl)-6-fluoro-1H-benzimidazol-2-one
CID 117207050
3-(2-ethylsulfanylethyl)-1H-benzimidazole-2-thione
CID 12256016
3-(1-ethylsulfanylethyl)-1H-benzimidazole-2-thione
CID 12256018

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione (CID 54919810) is 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione is O=S1(=O)CCC(n2c(=S)[nH]c3c(F)cccc32)CC1.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione?
The InChIKey is SBLVSZISEBCEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S2/c13-9-2-1-3-10-11(9)14-12(18)15(10)8-4-6-19(16,17)7-5-8/h1-3,8H,4-7H2,(H,14,18).
What are the key properties of 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione?
3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione has a molecular weight of 300.38 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 54919810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).