(6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione

C19H21F4N3OS — CID 139293382

IUPAC(6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
SMILESCn1c(CCN2CCOCC2)c2n(c1=S)C[C@@H](c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C19H21F4N3OS/c1-24-14(2-3-25-4-6-27-7-5-25)15-8-11(10-26(15)19(24)28)16-17(22)12(20)9-13(21)18(16)23/h9,11H,2-8,10H2,1H3/t11-/m0/s1
InChIKeyRZVVWGKMQFSJQH-NSHDSACASA-N
MW415.46 g/mol
LogP3.33
Rot. Bonds4

About (6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione

(6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione (PubChem CID 139293382) has the molecular formula C19H21F4N3OS and a molecular weight of 415.46 g/mol. Its IUPAC name is (6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name(6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
PubChem CID139293382
Molecular FormulaC19H21F4N3OS
Molecular Weight415.46 g/mol
Exact Mass415.13
IUPAC Name(6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
SMILESCn1c(CCN2CCOCC2)c2n(c1=S)C[C@@H](c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C19H21F4N3OS/c1-24-14(2-3-25-4-6-27-7-5-25)15-8-11(10-26(15)19(24)28)16-17(22)12(20)9-13(21)18(16)23/h9,11H,2-8,10H2,1H3/t11-/m0/s1
InChIKeyRZVVWGKMQFSJQH-NSHDSACASA-N
XLogP3.33
TPSA22.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of (6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione (CID 139293382) is (6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for (6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for (6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione is Cn1c(CCN2CCOCC2)c2n(c1=S)C[C@@H](c1c(F)c(F)cc(F)c1F)C2.
What is the InChIKey of (6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is RZVVWGKMQFSJQH-NSHDSACASA-N. The full InChI is InChI=1S/C19H21F4N3OS/c1-24-14(2-3-25-4-6-27-7-5-25)15-8-11(10-26(15)19(24)28)16-17(22)12(20)9-13(21)18(16)23/h9,11H,2-8,10H2,1H3/t11-/m0/s1.
What are the key properties of (6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
(6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 415.46 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-methyl-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 139293382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).