(6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

C20H24F3N3OS — CID 139293660

IUPAC(6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESFc1ccc(F)c([C@H]2Cc3c(CCNCC4CCOCC4)[nH]c(=S)n3C2)c1F
InChIInChI=1S/C20H24F3N3OS/c21-14-1-2-15(22)19(23)18(14)13-9-17-16(25-20(28)26(17)11-13)3-6-24-10-12-4-7-27-8-5-12/h1-2,12-13,24H,3-11H2,(H,25,28)/t13-/m0/s1
InChIKeyZUJBXNBEMYVNOR-ZDUSSCGKSA-N
MW411.49 g/mol
LogP3.86
Rot. Bonds6

About (6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

(6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (PubChem CID 139293660) has the molecular formula C20H24F3N3OS and a molecular weight of 411.49 g/mol. Its IUPAC name is (6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name(6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
PubChem CID139293660
Molecular FormulaC20H24F3N3OS
Molecular Weight411.49 g/mol
Exact Mass411.16
IUPAC Name(6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESFc1ccc(F)c([C@H]2Cc3c(CCNCC4CCOCC4)[nH]c(=S)n3C2)c1F
InChIInChI=1S/C20H24F3N3OS/c21-14-1-2-15(22)19(23)18(14)13-9-17-16(25-20(28)26(17)11-13)3-6-24-10-12-4-7-27-8-5-12/h1-2,12-13,24H,3-11H2,(H,25,28)/t13-/m0/s1
InChIKeyZUJBXNBEMYVNOR-ZDUSSCGKSA-N
XLogP3.86
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.86
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'}

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Related Compounds

(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
2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide
CID 139293391
2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide
CID 139293634
3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxan-3-yl]propanamide
CID 139293646
N-methyl-N-(oxan-4-yl)-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 139293659
(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)-1-(2-morpholin-4-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 139293955
N-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 139294192
(6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
CID 139294255
N-(oxan-4-yl)-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 139294258
(6R)-1-(morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 139294553
1-(Morpholin-4-ylmethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 139294555

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of (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) is (6R)-1-[2-(oxan-4-ylmethylamino)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-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for (6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is Fc1ccc(F)c([C@H]2Cc3c(CCNCC4CCOCC4)[nH]c(=S)n3C2)c1F.
What is the InChIKey of (6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is ZUJBXNBEMYVNOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24F3N3OS/c21-14-1-2-15(22)19(23)18(14)13-9-17-16(25-20(28)26(17)11-13)3-6-24-10-12-4-7-27-8-5-12/h1-2,12-13,24H,3-11H2,(H,25,28)/t13-/m0/s1.
What are the key properties of (6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
(6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 411.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 139293660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).