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

C27H34F3N3S2 — CID 98291153

IUPAC(4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
SMILESCC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H]1N1CCSCC1
InChIInChI=1S/C27H34F3N3S2/c1-25(2)22(32-6-8-35-9-7-32)23(31-26-14-17-10-18(15-26)12-19(11-17)16-26)33(24(25)34)21-5-3-4-20(13-21)27(28,29)30/h3-5,13,17-19,22H,6-12,14-16H2,1-2H3/b31-23+/t17?,18?,19?,22-,26?/m1/s1
InChIKeyZXKSKPYXOAIOSL-GGYXDGTHSA-N
MW521.72 g/mol
LogP6.66
Rot. Bonds3

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

(4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione (PubChem CID 98291153) has the molecular formula C27H34F3N3S2 and a molecular weight of 521.72 g/mol. Its IUPAC name is (4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione.

Molecular Properties

Compound Name(4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
PubChem CID98291153
Molecular FormulaC27H34F3N3S2
Molecular Weight521.72 g/mol
Exact Mass521.21
IUPAC Name(4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
SMILESCC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H]1N1CCSCC1
InChIInChI=1S/C27H34F3N3S2/c1-25(2)22(32-6-8-35-9-7-32)23(31-26-14-17-10-18(15-26)12-19(11-17)16-26)33(24(25)34)21-5-3-4-20(13-21)27(28,29)30/h3-5,13,17-19,22H,6-12,14-16H2,1-2H3/b31-23+/t17?,18?,19?,22-,26?/m1/s1
InChIKeyZXKSKPYXOAIOSL-GGYXDGTHSA-N
XLogP6.66
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 56.66
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
5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
CID 46289301
5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
CID 46289281
(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
2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione
CID 82905845
6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-2H-imidazo[5,1-b][1,3]thiazole-5,7-dione
CID 134101252
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
5-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 142916061
1-[(3R)-thiolan-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 30983731
(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
The IUPAC name of (4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione (CID 98291153) is (4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione.
What is the SMILES notation for (4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
The canonical SMILES for (4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione is CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H]1N1CCSCC1.
What is the InChIKey of (4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
The InChIKey is ZXKSKPYXOAIOSL-GGYXDGTHSA-N. The full InChI is InChI=1S/C27H34F3N3S2/c1-25(2)22(32-6-8-35-9-7-32)23(31-26-14-17-10-18(15-26)12-19(11-17)16-26)33(24(25)34)21-5-3-4-20(13-21)27(28,29)30/h3-5,13,17-19,22H,6-12,14-16H2,1-2H3/b31-23+/t17?,18?,19?,22-,26?/m1/s1.
What are the key properties of (4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
(4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione has a molecular weight of 521.72 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione is sourced from PubChem (CID 98291153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).