(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

C18H20BrF2N3OS — CID 139293942

IUPAC(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
SMILESFc1ccc(Br)c(F)c1[C@H]1Cc2c(CCN[C@@H]3CCOC3)[nH]c(=S)n2C1
InChIInChI=1S/C18H20BrF2N3OS/c19-12-1-2-13(20)16(17(12)21)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
InChIKeyHVGAQZDHURSVQG-WDEREUQCSA-N
MW444.35 g/mol
LogP3.85
Rot. Bonds5

About (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

(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 (PubChem CID 139293942) has the molecular formula C18H20BrF2N3OS and a molecular weight of 444.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139293942
Molecular FormulaC18H20BrF2N3OS
Molecular Weight444.35 g/mol
Exact Mass443.05
IUPAC Name(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
SMILESFc1ccc(Br)c(F)c1[C@H]1Cc2c(CCN[C@@H]3CCOC3)[nH]c(=S)n2C1
InChIInChI=1S/C18H20BrF2N3OS/c19-12-1-2-13(20)16(17(12)21)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
InChIKeyHVGAQZDHURSVQG-WDEREUQCSA-N
XLogP3.85
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 53.85
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'}

Analyze (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 with MolForge

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Related Compounds

2-[6-(3-Bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138680440
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 138681890
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxolan-3-yl)acetamide
CID 138681947
2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3R)-oxolan-3-yl]acetamide
CID 138682452
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxetan-3-yl)acetamide
CID 138682634
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 138682649
2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide
CID 138682932
2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide
CID 139293314
1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide
CID 139293347
ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
CID 139293370
(6R)-6-(3-bromo-2,6-difluorophenyl)-1-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 139293423
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1ccc(Br)c(F)c1[C@H]1Cc2c(CCN[C@@H]3CCOC3)[nH]c(=S)n2C1.
What is the InChIKey of (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?
The InChIKey is HVGAQZDHURSVQG-WDEREUQCSA-N. The full InChI is InChI=1S/C18H20BrF2N3OS/c19-12-1-2-13(20)16(17(12)21)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)-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?
(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 has a molecular weight of 444.35 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139293942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).