(6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride

C18H20ClF4N3S — CID 154638448

IUPAC(6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
SMILESCl.Fc1cc(F)c(F)c([C@H]2Cc3c(CCN4CCCC4)[nH]c(=S)n3C2)c1F
InChIInChI=1S/C18H19F4N3S.ClH/c19-11-8-12(20)17(22)15(16(11)21)10-7-14-13(23-18(26)25(14)9-10)3-6-24-4-1-2-5-24;/h8,10H,1-7,9H2,(H,23,26);1H/t10-;/m0./s1
InChIKeyCEKVSJXRBSXHPC-PPHPATTJSA-N
MW421.89 g/mol
LogP4.50
Rot. Bonds4

About (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride

(6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride (PubChem CID 154638448) has the molecular formula C18H20ClF4N3S and a molecular weight of 421.89 g/mol. Its IUPAC name is (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride.

Molecular Properties

Compound Name(6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
PubChem CID154638448
Molecular FormulaC18H20ClF4N3S
Molecular Weight421.89 g/mol
Exact Mass421.10
IUPAC Name(6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
SMILESCl.Fc1cc(F)c(F)c([C@H]2Cc3c(CCN4CCCC4)[nH]c(=S)n3C2)c1F
InChIInChI=1S/C18H19F4N3S.ClH/c19-11-8-12(20)17(22)15(16(11)21)10-7-14-13(23-18(26)25(14)9-10)3-6-24-4-1-2-5-24;/h8,10H,1-7,9H2,(H,23,26);1H/t10-;/m0./s1
InChIKeyCEKVSJXRBSXHPC-PPHPATTJSA-N
XLogP4.50
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.50
H-Bond Donors ≤ 51
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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Related Compounds

3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid
CID 139294538
1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 134368146
(6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
CID 162717788
N,N-dimethyl-2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 142603146
1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone
CID 139293260
(6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
CID 162717785
2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride
CID 138683061
2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride
CID 154638362
cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid
CID 159197906
2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxocyclopentyl)acetamide
CID 139294164
2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 139294546
2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide
CID 139293555

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride?
The IUPAC name of (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride (CID 154638448) is (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride.
What is the SMILES notation for (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride?
The canonical SMILES for (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride is Cl.Fc1cc(F)c(F)c([C@H]2Cc3c(CCN4CCCC4)[nH]c(=S)n3C2)c1F.
What is the InChIKey of (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride?
The InChIKey is CEKVSJXRBSXHPC-PPHPATTJSA-N. The full InChI is InChI=1S/C18H19F4N3S.ClH/c19-11-8-12(20)17(22)15(16(11)21)10-7-14-13(23-18(26)25(14)9-10)3-6-24-4-1-2-5-24;/h8,10H,1-7,9H2,(H,23,26);1H/t10-;/m0./s1.
What are the key properties of (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride?
(6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride has a molecular weight of 421.89 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride is sourced from PubChem (CID 154638448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).