(4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione

C30H36F3N3S — CID 92501691

IUPAC(4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione
SMILESCc1cc(C)c(/N=C2\[C@@H](N3CCCCC3)C3(CCCCC3)C(=S)N2c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C30H36F3N3S/c1-20-17-21(2)25(22(3)18-20)34-27-26(35-15-8-5-9-16-35)29(13-6-4-7-14-29)28(37)36(27)24-12-10-11-23(19-24)30(31,32)33/h10-12,17-19,26H,4-9,13-16H2,1-3H3/b34-27+/t26-/m1/s1
InChIKeyROEANYSMJLBQAO-USBPOQAUSA-N
MW527.70 g/mol
LogP8.31
Rot. Bonds3

About (4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione

(4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione (PubChem CID 92501691) has the molecular formula C30H36F3N3S and a molecular weight of 527.70 g/mol. Its IUPAC name is (4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione.

Molecular Properties

Compound Name(4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione
PubChem CID92501691
Molecular FormulaC30H36F3N3S
Molecular Weight527.70 g/mol
Exact Mass527.26
IUPAC Name(4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione
SMILESCc1cc(C)c(/N=C2\[C@@H](N3CCCCC3)C3(CCCCC3)C(=S)N2c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C30H36F3N3S/c1-20-17-21(2)25(22(3)18-20)34-27-26(35-15-8-5-9-16-35)29(13-6-4-7-14-29)28(37)36(27)24-12-10-11-23(19-24)30(31,32)33/h10-12,17-19,26H,4-9,13-16H2,1-3H3/b34-27+/t26-/m1/s1
InChIKeyROEANYSMJLBQAO-USBPOQAUSA-N
XLogP8.31
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 58.31
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

4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile
CID 92501698
(4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
CID 92501627
5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
CID 46289281
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
3-(2,4-dimethylphenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110579448
2-[3-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decane-1,3-dione
CID 11673993
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one
CID 129034777
3-methyl-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931085
(4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione
CID 98459580
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590

Frequently Asked Questions

What is the IUPAC name of (4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione?
The IUPAC name of (4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione (CID 92501691) is (4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione.
What is the SMILES notation for (4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione?
The canonical SMILES for (4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione is Cc1cc(C)c(/N=C2\[C@@H](N3CCCCC3)C3(CCCCC3)C(=S)N2c2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of (4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione?
The InChIKey is ROEANYSMJLBQAO-USBPOQAUSA-N. The full InChI is InChI=1S/C30H36F3N3S/c1-20-17-21(2)25(22(3)18-20)34-27-26(35-15-8-5-9-16-35)29(13-6-4-7-14-29)28(37)36(27)24-12-10-11-23(19-24)30(31,32)33/h10-12,17-19,26H,4-9,13-16H2,1-3H3/b34-27+/t26-/m1/s1.
What are the key properties of (4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione?
(4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione has a molecular weight of 527.70 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione is sourced from PubChem (CID 92501691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).