(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

C22H28BrF2N3S — CID 139293423

IUPAC(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
SMILESC[C@@H](NCCc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(Br)c1F)C2)C1CCCCC1
InChIInChI=1S/C22H28BrF2N3S/c1-13(14-5-3-2-4-6-14)26-10-9-18-19-11-15(12-28(19)22(29)27-18)20-17(24)8-7-16(23)21(20)25/h7-8,13-15,26H,2-6,9-12H2,1H3,(H,27,29)/t13-,15+/m1/s1
InChIKeyVQLNTFNENLDVHC-HIFRSBDPSA-N
MW484.45 g/mol
LogP6.03
Rot. Bonds6

About (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

(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 (PubChem CID 139293423) has the molecular formula C22H28BrF2N3S and a molecular weight of 484.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139293423
Molecular FormulaC22H28BrF2N3S
Molecular Weight484.45 g/mol
Exact Mass483.12
IUPAC Name(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
SMILESC[C@@H](NCCc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(Br)c1F)C2)C1CCCCC1
InChIInChI=1S/C22H28BrF2N3S/c1-13(14-5-3-2-4-6-14)26-10-9-18-19-11-15(12-28(19)22(29)27-18)20-17(24)8-7-16(23)21(20)25/h7-8,13-15,26H,2-6,9-12H2,1H3,(H,27,29)/t13-,15+/m1/s1
InChIKeyVQLNTFNENLDVHC-HIFRSBDPSA-N
XLogP6.03
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-6-(3-bromo-2,6-difluorophenyl)-1-[2-[[(1R)-1-cyclohexylethyl]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-[[(1R)-1-cyclohexylethyl]amino]ethyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (CID 139293423) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](NCCc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(Br)c1F)C2)C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is VQLNTFNENLDVHC-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H28BrF2N3S/c1-13(14-5-3-2-4-6-14)26-10-9-18-19-11-15(12-28(19)22(29)27-18)20-17(24)8-7-16(23)21(20)25/h7-8,13-15,26H,2-6,9-12H2,1H3,(H,27,29)/t13-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.45 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139293423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).