(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

C18H20F3N3OS — CID 139293669

IUPAC(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
SMILESFc1ccc(F)c([C@H]2Cc3c(CCN[C@@H]4CCOC4)[nH]c(=S)n3C2)c1F
InChIInChI=1S/C18H20F3N3OS/c19-12-1-2-13(20)17(21)16(12)10-7-15-14(23-18(26)24(15)8-10)3-5-22-11-4-6-25-9-11/h1-2,10-11,22H,3-9H2,(H,23,26)/t10-,11+/m0/s1
InChIKeyQHQZHODTGIYZBY-WDEREUQCSA-N
MW383.44 g/mol
LogP3.22
Rot. Bonds5

About (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

(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 (PubChem CID 139293669) has the molecular formula C18H20F3N3OS and a molecular weight of 383.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139293669
Molecular FormulaC18H20F3N3OS
Molecular Weight383.44 g/mol
Exact Mass383.13
IUPAC Name(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
SMILESFc1ccc(F)c([C@H]2Cc3c(CCN[C@@H]4CCOC4)[nH]c(=S)n3C2)c1F
InChIInChI=1S/C18H20F3N3OS/c19-12-1-2-13(20)17(21)16(12)10-7-15-14(23-18(26)24(15)8-10)3-5-22-11-4-6-25-9-11/h1-2,10-11,22H,3-9H2,(H,23,26)/t10-,11+/m0/s1
InChIKeyQHQZHODTGIYZBY-WDEREUQCSA-N
XLogP3.22
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
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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Related Compounds

2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
CID 138680779
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
(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
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
(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
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
(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
CID 139293433
N-methyl-2-[(6R)-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 139293458
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1ccc(F)c([C@H]2Cc3c(CCN[C@@H]4CCOC4)[nH]c(=S)n3C2)c1F.
What is the InChIKey of (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?
The InChIKey is QHQZHODTGIYZBY-WDEREUQCSA-N. The full InChI is InChI=1S/C18H20F3N3OS/c19-12-1-2-13(20)17(21)16(12)10-7-15-14(23-18(26)24(15)8-10)3-5-22-11-4-6-25-9-11/h1-2,10-11,22H,3-9H2,(H,23,26)/t10-,11+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139293669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).