(6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

C13H12BrFN2S — CID 134373460

IUPAC(6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESCc1[nH]c(=S)n2c1C[C@@H](c1cc(Br)ccc1F)C2
InChIInChI=1S/C13H12BrFN2S/c1-7-12-4-8(6-17(12)13(18)16-7)10-5-9(14)2-3-11(10)15/h2-3,5,8H,4,6H2,1H3,(H,16,18)/t8-/m1/s1
InChIKeyFCZUKDYWDKZOJM-MRVPVSSYSA-N
MW327.22 g/mol
LogP4.10
Rot. Bonds1

About (6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

(6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (PubChem CID 134373460) has the molecular formula C13H12BrFN2S and a molecular weight of 327.22 g/mol. Its IUPAC name is (6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name(6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
PubChem CID134373460
Molecular FormulaC13H12BrFN2S
Molecular Weight327.22 g/mol
Exact Mass325.99
IUPAC Name(6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESCc1[nH]c(=S)n2c1C[C@@H](c1cc(Br)ccc1F)C2
InChIInChI=1S/C13H12BrFN2S/c1-7-12-4-8(6-17(12)13(18)16-7)10-5-9(14)2-3-11(10)15/h2-3,5,8H,4,6H2,1H3,(H,16,18)/t8-/m1/s1
InChIKeyFCZUKDYWDKZOJM-MRVPVSSYSA-N
XLogP4.10
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 134368146
3-(5-bromo-2-fluorophenyl)-N-methylcyclopentan-1-amine
CID 79740032
5-(5-bromo-2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 82997078
2-[4-(5-bromo-2-fluorophenyl)piperidin-1-yl]ethanamine
CID 116962876
(4R)-4-(5-bromo-2-fluorophenyl)-6,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 704724
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
3-(5-bromo-2-fluorophenyl)-5-methyl-1,4-thiazinane 1-oxide
CID 82973307
(4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134374213
(2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134374013
[(1R,2R)-2-(5-bromo-2-fluorophenyl)cyclopropyl]methanamine
CID 94556792
methyl 6-(5-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42996712
3-(4-bromo-2-fluorophenyl)cyclobutan-1-one
CID 82974023

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of (6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (CID 134373460) is (6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for (6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for (6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is Cc1[nH]c(=S)n2c1C[C@@H](c1cc(Br)ccc1F)C2.
What is the InChIKey of (6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is FCZUKDYWDKZOJM-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H12BrFN2S/c1-7-12-4-8(6-17(12)13(18)16-7)10-5-9(14)2-3-11(10)15/h2-3,5,8H,4,6H2,1H3,(H,16,18)/t8-/m1/s1.
What are the key properties of (6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
(6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 327.22 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 134373460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).