N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide

C18H24N2O2S — CID 108781837

IUPACN-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
SMILESCCNC(=S)N1CCC2(CC1)CC(=O)c1ccc(C)c(C)c1O2
InChIInChI=1S/C18H24N2O2S/c1-4-19-17(23)20-9-7-18(8-10-20)11-15(21)14-6-5-12(2)13(3)16(14)22-18/h5-6H,4,7-11H2,1-3H3,(H,19,23)
InChIKeyMSUNBRGDOXXMJL-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.00
Rot. Bonds1

About N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide

N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide (PubChem CID 108781837) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide.

Molecular Properties

Compound NameN-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
PubChem CID108781837
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC NameN-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
SMILESCCNC(=S)N1CCC2(CC1)CC(=O)c1ccc(C)c(C)c1O2
InChIInChI=1S/C18H24N2O2S/c1-4-19-17(23)20-9-7-18(8-10-20)11-15(21)14-6-5-12(2)13(3)16(14)22-18/h5-6H,4,7-11H2,1-3H3,(H,19,23)
InChIKeyMSUNBRGDOXXMJL-UHFFFAOYSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734821
N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108781779
1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758148
N-[2-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]benzamide
CID 108758056
2-[2-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108758078
N-cyclohexyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 108781833
1'-[2-(2-ethoxyphenoxy)acetyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758122
7,8-dimethyl-1'-(3-phenoxypropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734805
1'-[2-(3,4-dimethoxyphenyl)acetyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734815
1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758144
1-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 108734838
1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734867

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The IUPAC name of N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide (CID 108781837) is N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide.
What is the SMILES notation for N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The canonical SMILES for N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide is CCNC(=S)N1CCC2(CC1)CC(=O)c1ccc(C)c(C)c1O2.
What is the InChIKey of N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The InChIKey is MSUNBRGDOXXMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-4-19-17(23)20-9-7-18(8-10-20)11-15(21)14-6-5-12(2)13(3)16(14)22-18/h5-6H,4,7-11H2,1-3H3,(H,19,23).
What are the key properties of N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide has a molecular weight of 332.47 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide is sourced from PubChem (CID 108781837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).