5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione

C28H37F3N4S — CID 46289301

IUPAC5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
SMILESCN1CCN(C2/C(=N\C34CC5CC(CC(C5)C3)C4)N(c3cccc(C(F)(F)F)c3)C(=S)C2(C)C)CC1
InChIInChI=1S/C28H37F3N4S/c1-26(2)23(34-9-7-33(3)8-10-34)24(32-27-15-18-11-19(16-27)13-20(12-18)17-27)35(25(26)36)22-6-4-5-21(14-22)28(29,30)31/h4-6,14,18-20,23H,7-13,15-17H2,1-3H3/b32-24+
InChIKeyNDLGZQOUHSGIGJ-FEZSWGLMSA-N
MW518.69 g/mol
LogP5.86
Rot. Bonds3

About 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione

5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione (PubChem CID 46289301) has the molecular formula C28H37F3N4S and a molecular weight of 518.69 g/mol. Its IUPAC name is 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione.

Molecular Properties

Compound Name5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
PubChem CID46289301
Molecular FormulaC28H37F3N4S
Molecular Weight518.69 g/mol
Exact Mass518.27
IUPAC Name5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
SMILESCN1CCN(C2/C(=N\C34CC5CC(CC(C5)C3)C4)N(c3cccc(C(F)(F)F)c3)C(=S)C2(C)C)CC1
InChIInChI=1S/C28H37F3N4S/c1-26(2)23(34-9-7-33(3)8-10-34)24(32-27-15-18-11-19(16-27)13-20(12-18)17-27)35(25(26)36)22-6-4-5-21(14-22)28(29,30)31/h4-6,14,18-20,23H,7-13,15-17H2,1-3H3/b32-24+
InChIKeyNDLGZQOUHSGIGJ-FEZSWGLMSA-N
XLogP5.86
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
CID 98291153
5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
CID 46289281
1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 784417
1-methyl-4-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine
CID 154771446
(4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione
CID 92501691
3,4,4-trimethyl-5-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 57067232
5,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 117017973
(4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione
CID 98459580
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
5-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 142916061
6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-2H-imidazo[5,1-b][1,3]thiazole-5,7-dione
CID 134101252

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
The IUPAC name of 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione (CID 46289301) is 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione.
What is the SMILES notation for 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
The canonical SMILES for 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione is CN1CCN(C2/C(=N\C34CC5CC(CC(C5)C3)C4)N(c3cccc(C(F)(F)F)c3)C(=S)C2(C)C)CC1.
What is the InChIKey of 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
The InChIKey is NDLGZQOUHSGIGJ-FEZSWGLMSA-N. The full InChI is InChI=1S/C28H37F3N4S/c1-26(2)23(34-9-7-33(3)8-10-34)24(32-27-15-18-11-19(16-27)13-20(12-18)17-27)35(25(26)36)22-6-4-5-21(14-22)28(29,30)31/h4-6,14,18-20,23H,7-13,15-17H2,1-3H3/b32-24+.
What are the key properties of 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione has a molecular weight of 518.69 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione is sourced from PubChem (CID 46289301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).