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

C21H19ClF3N3OS — CID 91483050

IUPAC3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCC3(C=C(c4ccc(Cl)cc4)NO3)CC2)c1
InChIInChI=1S/C21H19ClF3N3OS/c22-16-6-4-14(5-7-16)18-13-20(29-27-18)8-10-28(11-9-20)19(30)26-17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13,27H,8-11H2,(H,26,30)
InChIKeyZDWSDJNDOBNGBO-UHFFFAOYSA-N
MW453.92 g/mol
LogP5.47
Rot. Bonds2

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

3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 91483050) has the molecular formula C21H19ClF3N3OS and a molecular weight of 453.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID91483050
Molecular FormulaC21H19ClF3N3OS
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC Name3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCC3(C=C(c4ccc(Cl)cc4)NO3)CC2)c1
InChIInChI=1S/C21H19ClF3N3OS/c22-16-6-4-14(5-7-16)18-13-20(29-27-18)8-10-28(11-9-20)19(30)26-17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13,27H,8-11H2,(H,26,30)
InChIKeyZDWSDJNDOBNGBO-UHFFFAOYSA-N
XLogP5.47
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorobenzyl)-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 878836
N-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1043816
N-[2-(4-chlorophenyl)ethyl]-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 1287839
4-(3-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1528122
N-(4-chlorobenzyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 2210540
3-[(2-Chlorophenyl)methyl]-3-cyclopentyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 4095065
5-(2-Chlorobenzyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
CID 16763880
5-Benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
CID 16764064
1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea
CID 14677386
3-(3-Chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 14677399
1-[(E)-but-2-enyl]-3-[(4-chlorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]thiourea
CID 20029192
1-But-2-enyl-3-[(4-chlorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]thiourea
CID 53656796

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 91483050) is 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is FC(F)(F)c1cccc(NC(=S)N2CCC3(C=C(c4ccc(Cl)cc4)NO3)CC2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is ZDWSDJNDOBNGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3OS/c22-16-6-4-14(5-7-16)18-13-20(29-27-18)8-10-28(11-9-20)19(30)26-17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13,27H,8-11H2,(H,26,30).
What are the key properties of 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 453.92 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 91483050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).