7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide

C21H22N2O3S — CID 108782006

IUPAC7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
SMILESCOc1ccc2c(c1)OC1(CCN(C(=S)Nc3ccccc3)CC1)CC2=O
InChIInChI=1S/C21H22N2O3S/c1-25-16-7-8-17-18(24)14-21(26-19(17)13-16)9-11-23(12-10-21)20(27)22-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,22,27)
InChIKeyXIEKDTZPZPCDJZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.89
Rot. Bonds2

About 7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide

7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide (PubChem CID 108782006) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide.

Molecular Properties

Compound Name7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
PubChem CID108782006
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
SMILESCOc1ccc2c(c1)OC1(CCN(C(=S)Nc3ccccc3)CC1)CC2=O
InChIInChI=1S/C21H22N2O3S/c1-25-16-7-8-17-18(24)14-21(26-19(17)13-16)9-11-23(12-10-21)20(27)22-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,22,27)
InChIKeyXIEKDTZPZPCDJZ-UHFFFAOYSA-N
XLogP3.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108780314
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735805
1'-butanoyl-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735814
prop-2-enyl 7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735806
7-methoxyspiro[3H-chromene-2,1'-cyclooctane]-4-one
CID 114672429
1'-ethylsulfonyl-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759723
3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87782087
6-methoxy-1'-(2-phenoxyacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770200
1'-[4-(dimethylamino)benzoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735789
7-methoxy-1'-[(4-methylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770657
7-methoxy-1'-propan-2-ylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 114672412

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The IUPAC name of 7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide (CID 108782006) is 7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide.
What is the SMILES notation for 7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The canonical SMILES for 7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide is COc1ccc2c(c1)OC1(CCN(C(=S)Nc3ccccc3)CC1)CC2=O.
What is the InChIKey of 7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The InChIKey is XIEKDTZPZPCDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-25-16-7-8-17-18(24)14-21(26-19(17)13-16)9-11-23(12-10-21)20(27)22-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,22,27).
What are the key properties of 7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide has a molecular weight of 382.49 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide is sourced from PubChem (CID 108782006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).