1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

C17H17F4N3OS — CID 139294555

IUPAC1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESFc1cc(F)c(F)c(C2Cc3c(CN4CCOCC4)[nH]c(=S)n3C2)c1F
InChIInChI=1S/C17H17F4N3OS/c18-10-6-11(19)16(21)14(15(10)20)9-5-13-12(22-17(26)24(13)7-9)8-23-1-3-25-4-2-23/h6,9H,1-5,7-8H2,(H,22,26)
InChIKeyGDQALHMQQKRIAR-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.27
Rot. Bonds3

About 1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (PubChem CID 139294555) has the molecular formula C17H17F4N3OS and a molecular weight of 387.40 g/mol. Its IUPAC name is 1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
PubChem CID139294555
Molecular FormulaC17H17F4N3OS
Molecular Weight387.40 g/mol
Exact Mass387.10
IUPAC Name1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESFc1cc(F)c(F)c(C2Cc3c(CN4CCOCC4)[nH]c(=S)n3C2)c1F
InChIInChI=1S/C17H17F4N3OS/c18-10-6-11(19)16(21)14(15(10)20)9-5-13-12(22-17(26)24(13)7-9)8-23-1-3-25-4-2-23/h6,9H,1-5,7-8H2,(H,22,26)
InChIKeyGDQALHMQQKRIAR-UHFFFAOYSA-N
XLogP3.27
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of 1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (CID 139294555) is 1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for 1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for 1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is Fc1cc(F)c(F)c(C2Cc3c(CN4CCOCC4)[nH]c(=S)n3C2)c1F.
What is the InChIKey of 1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is GDQALHMQQKRIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3OS/c18-10-6-11(19)16(21)14(15(10)20)9-5-13-12(22-17(26)24(13)7-9)8-23-1-3-25-4-2-23/h6,9H,1-5,7-8H2,(H,22,26).
What are the key properties of 1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 387.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 139294555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).