(7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione

C16H22N2S — CID 101384625

IUPAC(7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione
SMILESC[C@@H](c1ccccc1)N1C(=S)[C@@H]2CCCN2C1(C)C
InChIInChI=1S/C16H22N2S/c1-12(13-8-5-4-6-9-13)18-15(19)14-10-7-11-17(14)16(18,2)3/h4-6,8-9,12,14H,7,10-11H2,1-3H3/t12-,14-/m0/s1
InChIKeyDFAQUVMTQZPVTN-JSGCOSHPSA-N
MW274.43 g/mol
LogP3.59
Rot. Bonds2

About (7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione

(7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione (PubChem CID 101384625) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is (7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione.

Molecular Properties

Compound Name(7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione
PubChem CID101384625
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name(7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione
SMILESC[C@@H](c1ccccc1)N1C(=S)[C@@H]2CCCN2C1(C)C
InChIInChI=1S/C16H22N2S/c1-12(13-8-5-4-6-9-13)18-15(19)14-10-7-11-17(14)16(18,2)3/h4-6,8-9,12,14H,7,10-11H2,1-3H3/t12-,14-/m0/s1
InChIKeyDFAQUVMTQZPVTN-JSGCOSHPSA-N
XLogP3.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-(1-phenylethyl)piperidine-3-carboxylic acid
CID 117019429
[2,2-dimethyl-1-(1-phenylethyl)piperidin-3-yl]methanol
CID 117019776
(3R)-3-methyl-1-[(1S)-1-phenylethyl]piperidine
CID 145119255
2-methyl-1-[(1S)-1-phenylethyl]pyrrolidine
CID 141078428
(3R)-3-chloro-1-[(1R)-1-phenylethyl]piperidine
CID 102227667
2,2-dimethyl-1-(1-phenylethyl)-1,5-diazocane
CID 117014797
2-methyl-1-(1-phenylethyl)pyrrolidine-2-carbonitrile
CID 78011341
(1R,5S)-1-methyl-2-[(1R)-1-phenylethyl]-2-azabicyclo[3.1.0]hexane
CID 102053741
1-(1-phenylethyl)-3-propan-2-ylpiperidine
CID 134236210
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
3-[(2R)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]pyridine
CID 101170650
4-[1-(2-phenylpyrrolidin-1-yl)ethyl]aniline
CID 61263705

Frequently Asked Questions

What is the IUPAC name of (7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione?
The IUPAC name of (7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione (CID 101384625) is (7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione.
What is the SMILES notation for (7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione?
The canonical SMILES for (7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione is C[C@@H](c1ccccc1)N1C(=S)[C@@H]2CCCN2C1(C)C.
What is the InChIKey of (7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione?
The InChIKey is DFAQUVMTQZPVTN-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H22N2S/c1-12(13-8-5-4-6-9-13)18-15(19)14-10-7-11-17(14)16(18,2)3/h4-6,8-9,12,14H,7,10-11H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of (7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione?
(7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione has a molecular weight of 274.43 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione is sourced from PubChem (CID 101384625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).