N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide

C17H22N2O2S — CID 108781779

IUPACN-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
SMILESCCNC(=S)N1CCC2(CC1)CC(=O)c1cc(C)ccc1O2
InChIInChI=1S/C17H22N2O2S/c1-3-18-16(22)19-8-6-17(7-9-19)11-14(20)13-10-12(2)4-5-15(13)21-17/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,22)
InChIKeyANRWQIODFMDVDP-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.69
Rot. Bonds1

About N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide

N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide (PubChem CID 108781779) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide.

Molecular Properties

Compound NameN-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
PubChem CID108781779
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
SMILESCCNC(=S)N1CCC2(CC1)CC(=O)c1cc(C)ccc1O2
InChIInChI=1S/C17H22N2O2S/c1-3-18-16(22)19-8-6-17(7-9-19)11-14(20)13-10-12(2)4-5-15(13)21-17/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,22)
InChIKeyANRWQIODFMDVDP-UHFFFAOYSA-N
XLogP2.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.69
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 N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The IUPAC name of N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide (CID 108781779) is N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide.
What is the SMILES notation for N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The canonical SMILES for N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide is CCNC(=S)N1CCC2(CC1)CC(=O)c1cc(C)ccc1O2.
What is the InChIKey of N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The InChIKey is ANRWQIODFMDVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-3-18-16(22)19-8-6-17(7-9-19)11-14(20)13-10-12(2)4-5-15(13)21-17/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,22).
What are the key properties of N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide has a molecular weight of 318.44 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide is sourced from PubChem (CID 108781779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).