1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

C13H10F4N2S — CID 134368146

IUPAC1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESCc1[nH]c(=S)n2c1CC(c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C13H10F4N2S/c1-5-9-2-6(4-19(9)13(20)18-5)10-11(16)7(14)3-8(15)12(10)17/h3,6H,2,4H2,1H3,(H,18,20)
InChIKeyOOCVSAXJXLUYEU-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.75
Rot. Bonds1

About 1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (PubChem CID 134368146) has the molecular formula C13H10F4N2S and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
PubChem CID134368146
Molecular FormulaC13H10F4N2S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Name1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESCc1[nH]c(=S)n2c1CC(c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C13H10F4N2S/c1-5-9-2-6(4-19(9)13(20)18-5)10-11(16)7(14)3-8(15)12(10)17/h3,6H,2,4H2,1H3,(H,18,20)
InChIKeyOOCVSAXJXLUYEU-UHFFFAOYSA-N
XLogP3.75
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 11608410
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CID 11608980
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CID 21986054
CID 21986054
CID 21986078
CID 21986078
CID 21986092
CID 21986092
CID 21986145
CID 21986145
CID 21986151
CID 21986151
CID 21986174
CID 21986174
CID 21986184
CID 21986184
CID 21986208
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CID 23549523
CID 23549523

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of 1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (CID 134368146) is 1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for 1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for 1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is Cc1[nH]c(=S)n2c1CC(c1c(F)c(F)cc(F)c1F)C2.
What is the InChIKey of 1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is OOCVSAXJXLUYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2S/c1-5-9-2-6(4-19(9)13(20)18-5)10-11(16)7(14)3-8(15)12(10)17/h3,6H,2,4H2,1H3,(H,18,20).
What are the key properties of 1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 302.30 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 134368146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).