(6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

C19H22F3N3OS — CID 142603119

IUPAC(6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESFc1ccc(F)c([C@H]2Cc3c(CCNC[C@@H]4CCCO4)[nH]c(=S)n3C2)c1F
InChIInChI=1S/C19H22F3N3OS/c20-13-3-4-14(21)18(22)17(13)11-8-16-15(24-19(27)25(16)10-11)5-6-23-9-12-2-1-7-26-12/h3-4,11-12,23H,1-2,5-10H2,(H,24,27)/t11-,12-/m0/s1
InChIKeyDKLLBMXNUOQJAQ-RYUDHWBXSA-N
MW397.47 g/mol
LogP3.61
Rot. Bonds6

About (6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

(6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (PubChem CID 142603119) has the molecular formula C19H22F3N3OS and a molecular weight of 397.47 g/mol. Its IUPAC name is (6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name(6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
PubChem CID142603119
Molecular FormulaC19H22F3N3OS
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name(6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESFc1ccc(F)c([C@H]2Cc3c(CCNC[C@@H]4CCCO4)[nH]c(=S)n3C2)c1F
InChIInChI=1S/C19H22F3N3OS/c20-13-3-4-14(21)18(22)17(13)11-8-16-15(24-19(27)25(16)10-11)5-6-23-9-12-2-1-7-26-12/h3-4,11-12,23H,1-2,5-10H2,(H,24,27)/t11-,12-/m0/s1
InChIKeyDKLLBMXNUOQJAQ-RYUDHWBXSA-N
XLogP3.61
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione with MolForge

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Related Compounds

3-(4-Methylphenyl)-N-[(oxolan-2-YL)methyl]pyrrolidine-1-carbothioamide
CID 4559157
1-[2-(4-Fluorophenyl)ethyl]-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2956906
2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide
CID 138682974
2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide
CID 138682988
2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxolan-3-yl)acetamide
CID 139293332
2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3S)-oxolan-3-yl]acetamide
CID 139293333
N-methyl-N-(oxolan-3-yl)-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 139293405
2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide
CID 139293556
N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 139293627
(6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 139293660
(6R)-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 139293669
(6R)-6-(3-bromo-2,6-difluorophenyl)-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 139293942

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of (6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (CID 142603119) is (6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for (6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for (6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is Fc1ccc(F)c([C@H]2Cc3c(CCNC[C@@H]4CCCO4)[nH]c(=S)n3C2)c1F.
What is the InChIKey of (6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is DKLLBMXNUOQJAQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H22F3N3OS/c20-13-3-4-14(21)18(22)17(13)11-8-16-15(24-19(27)25(16)10-11)5-6-23-9-12-2-1-7-26-12/h3-4,11-12,23H,1-2,5-10H2,(H,24,27)/t11-,12-/m0/s1.
What are the key properties of (6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
(6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 397.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 142603119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).