3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide

C22H22F3N3OS — CID 87783177

IUPAC3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESCc1ccc(C2=NOC3(CCN(C(=S)Nc4cccc(C(F)(F)F)c4)CC3)C2)cc1
InChIInChI=1S/C22H22F3N3OS/c1-15-5-7-16(8-6-15)19-14-21(29-27-19)9-11-28(12-10-21)20(30)26-18-4-2-3-17(13-18)22(23,24)25/h2-8,13H,9-12,14H2,1H3,(H,26,30)
InChIKeyUARGLWKLTICYNO-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.37
Rot. Bonds2

About 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide

3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (PubChem CID 87783177) has the molecular formula C22H22F3N3OS and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
PubChem CID87783177
Molecular FormulaC22H22F3N3OS
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Name3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESCc1ccc(C2=NOC3(CCN(C(=S)Nc4cccc(C(F)(F)F)c4)CC3)C2)cc1
InChIInChI=1S/C22H22F3N3OS/c1-15-5-7-16(8-6-15)19-14-21(29-27-19)9-11-28(12-10-21)20(30)26-18-4-2-3-17(13-18)22(23,24)25/h2-8,13H,9-12,14H2,1H3,(H,26,30)
InChIKeyUARGLWKLTICYNO-UHFFFAOYSA-N
XLogP5.37
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The IUPAC name of 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (CID 87783177) is 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is Cc1ccc(C2=NOC3(CCN(C(=S)Nc4cccc(C(F)(F)F)c4)CC3)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The InChIKey is UARGLWKLTICYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3OS/c1-15-5-7-16(8-6-15)19-14-21(29-27-19)9-11-28(12-10-21)20(30)26-18-4-2-3-17(13-18)22(23,24)25/h2-8,13H,9-12,14H2,1H3,(H,26,30).
What are the key properties of 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide has a molecular weight of 433.50 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is sourced from PubChem (CID 87783177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).