(4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione

C27H37N3S — CID 98291133

IUPAC(4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione
SMILESCC1(C)C(=S)N(c2ccccc2)/C(=N\C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCCCC1
InChIInChI=1S/C27H37N3S/c1-26(2)23(29-11-7-4-8-12-29)24(30(25(26)31)22-9-5-3-6-10-22)28-27-16-19-13-20(17-27)15-21(14-19)18-27/h3,5-6,9-10,19-21,23H,4,7-8,11-18H2,1-2H3/b28-24-/t19?,20?,21?,23-,27?/m0/s1
InChIKeyBFXNDGFLRBLEOC-QYYLZMECSA-N
MW435.68 g/mol
LogP6.08
Rot. Bonds3

About (4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione

(4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione (PubChem CID 98291133) has the molecular formula C27H37N3S and a molecular weight of 435.68 g/mol. Its IUPAC name is (4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione.

Molecular Properties

Compound Name(4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione
PubChem CID98291133
Molecular FormulaC27H37N3S
Molecular Weight435.68 g/mol
Exact Mass435.27
IUPAC Name(4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione
SMILESCC1(C)C(=S)N(c2ccccc2)/C(=N\C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCCCC1
InChIInChI=1S/C27H37N3S/c1-26(2)23(29-11-7-4-8-12-29)24(30(25(26)31)22-9-5-3-6-10-22)28-27-16-19-13-20(17-27)15-21(14-19)18-27/h3,5-6,9-10,19-21,23H,4,7-8,11-18H2,1-2H3/b28-24-/t19?,20?,21?,23-,27?/m0/s1
InChIKeyBFXNDGFLRBLEOC-QYYLZMECSA-N
XLogP6.08
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.68
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
CID 92501627
3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one
CID 17039087
5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
CID 46289301
(4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
CID 98291153
(4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione
CID 98459580
3-tert-butylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one
CID 17039075
5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione
CID 46289297
(4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one
CID 92919063
1,2-dimethyl-2-phenyl-3-piperidin-1-yl-3H-indole
CID 174391679
1-adamantyl-phenyl-piperidin-1-ylphosphane
CID 174986647
3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione
CID 46289334
2-(1-adamantylimino)-5-methyl-5-phenyl-1,3-thiazolidin-4-one
CID 135989704

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione?
The IUPAC name of (4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione (CID 98291133) is (4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione.
What is the SMILES notation for (4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione?
The canonical SMILES for (4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione is CC1(C)C(=S)N(c2ccccc2)/C(=N\C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCCCC1.
What is the InChIKey of (4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione?
The InChIKey is BFXNDGFLRBLEOC-QYYLZMECSA-N. The full InChI is InChI=1S/C27H37N3S/c1-26(2)23(29-11-7-4-8-12-29)24(30(25(26)31)22-9-5-3-6-10-22)28-27-16-19-13-20(17-27)15-21(14-19)18-27/h3,5-6,9-10,19-21,23H,4,7-8,11-18H2,1-2H3/b28-24-/t19?,20?,21?,23-,27?/m0/s1.
What are the key properties of (4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione?
(4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione has a molecular weight of 435.68 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(1-adamantylimino)-3,3-dimethyl-1-phenyl-4-piperidin-1-ylpyrrolidine-2-thione is sourced from PubChem (CID 98291133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).