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

C20H20ClN3OS — CID 90852195

IUPAC3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C20H20ClN3OS/c21-16-8-6-15(7-9-16)18-14-20(25-23-18)10-12-24(13-11-20)19(26)22-17-4-2-1-3-5-17/h1-9,14,23H,10-13H2,(H,22,26)
InChIKeyHRGKNWCWTHZMTM-UHFFFAOYSA-N
MW385.92 g/mol
LogP4.45
Rot. Bonds2

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

3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 90852195) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID90852195
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C20H20ClN3OS/c21-16-8-6-15(7-9-16)18-14-20(25-23-18)10-12-24(13-11-20)19(26)22-17-4-2-1-3-5-17/h1-9,14,23H,10-13H2,(H,22,26)
InChIKeyHRGKNWCWTHZMTM-UHFFFAOYSA-N
XLogP4.45
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.45
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

4-benzyl-N-(3-chlorophenyl)piperazine-1-carbothioamide
CID 881847
1-(1-Benzyl-4-piperidyl)-3-(4-chlorophenyl)thiourea
CID 2402280
1-(1-Benzyl-4-piperidyl)-3-(2-chlorophenyl)thiourea
CID 2402538
5-(4-chlorophenyl)-1-phenyl-1H-imidazole-2-thiol
CID 4846975
4-benzyl-N-(2-chlorophenyl)piperazine-1-carbothioamide
CID 883594
[(4-Chlorophenyl)amino][4-benzylpiperazinyl]methane-1-thione
CID 764357
N-(3-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
CID 4256164
4-(4-Chlorophenyl)-1-phenyl-2,3-dihydro-1H-imidazole-2-thione
CID 2816826
1-(4-Chlorobenzyl)-1-methyl-3-phenyl-2-thiourea
CID 3001991
1-(4-Chlorobenzyl)-3-[4-(diethylamino)phenyl]thiourea
CID 978011
(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide
CID 155806825
N-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide
CID 3516162

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 90852195) is 3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is S=C(Nc1ccccc1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is HRGKNWCWTHZMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c21-16-8-6-15(7-9-16)18-14-20(25-23-18)10-12-24(13-11-20)19(26)22-17-4-2-1-3-5-17/h1-9,14,23H,10-13H2,(H,22,26).
What are the key properties of 3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 385.92 g/mol, XLogP of 4.45, 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-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 90852195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).