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

C18H19F4N3S — CID 139293318

IUPAC(6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESFc1cc(F)c(F)c([C@H]2Cc3c(CCN4CCCC4)[nH]c(=S)n3C2)c1F
InChIInChI=1S/C18H19F4N3S/c19-11-8-12(20)17(22)15(16(11)21)10-7-14-13(23-18(26)25(14)9-10)3-6-24-4-1-2-5-24/h8,10H,1-7,9H2,(H,23,26)/t10-/m0/s1
InChIKeyZRGRBESRTDUUAB-JTQLQIEISA-N
MW385.43 g/mol
LogP4.08
Rot. Bonds4

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

(6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (PubChem CID 139293318) has the molecular formula C18H19F4N3S and a molecular weight of 385.43 g/mol. Its IUPAC name is (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name(6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
PubChem CID139293318
Molecular FormulaC18H19F4N3S
Molecular Weight385.43 g/mol
Exact Mass385.12
IUPAC Name(6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESFc1cc(F)c(F)c([C@H]2Cc3c(CCN4CCCC4)[nH]c(=S)n3C2)c1F
InChIInChI=1S/C18H19F4N3S/c19-11-8-12(20)17(22)15(16(11)21)10-7-14-13(23-18(26)25(14)9-10)3-6-24-4-1-2-5-24/h8,10H,1-7,9H2,(H,23,26)/t10-/m0/s1
InChIKeyZRGRBESRTDUUAB-JTQLQIEISA-N
XLogP4.08
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (CID 139293318) is (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is Fc1cc(F)c(F)c([C@H]2Cc3c(CCN4CCCC4)[nH]c(=S)n3C2)c1F.
What is the InChIKey of (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is ZRGRBESRTDUUAB-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19F4N3S/c19-11-8-12(20)17(22)15(16(11)21)10-7-14-13(23-18(26)25(14)9-10)3-6-24-4-1-2-5-24/h8,10H,1-7,9H2,(H,23,26)/t10-/m0/s1.
What are the key properties of (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
(6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 385.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 139293318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).