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

C21H28N2O2S — CID 108781778

IUPACN-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
SMILESCc1ccc2c(c1)C(=O)CC1(CCN(C(=S)NC3CCCCC3)CC1)O2
InChIInChI=1S/C21H28N2O2S/c1-15-7-8-19-17(13-15)18(24)14-21(25-19)9-11-23(12-10-21)20(26)22-16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12,14H2,1H3,(H,22,26)
InChIKeyTWLKLSVNMKFRTJ-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.00
Rot. Bonds1

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

N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide (PubChem CID 108781778) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
PubChem CID108781778
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
SMILESCc1ccc2c(c1)C(=O)CC1(CCN(C(=S)NC3CCCCC3)CC1)O2
InChIInChI=1S/C21H28N2O2S/c1-15-7-8-19-17(13-15)18(24)14-21(25-19)9-11-23(12-10-21)20(26)22-16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12,14H2,1H3,(H,22,26)
InChIKeyTWLKLSVNMKFRTJ-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.00
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

N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108781779
6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108781940
6-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 90985582
N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87782719
N-cyclopentyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 46353341
1'-butanoyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734528
(1'S,2S,5'S,6'R)-N-cyclopentyl-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124827820
(2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794972
(2R)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794974
N-cyclohexyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 108781833
6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane
CID 143498134
butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108734524

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The IUPAC name of N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide (CID 108781778) is N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide.
What is the SMILES notation for N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The canonical SMILES for N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide is Cc1ccc2c(c1)C(=O)CC1(CCN(C(=S)NC3CCCCC3)CC1)O2.
What is the InChIKey of N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The InChIKey is TWLKLSVNMKFRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-15-7-8-19-17(13-15)18(24)14-21(25-19)9-11-23(12-10-21)20(26)22-16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12,14H2,1H3,(H,22,26).
What are the key properties of N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide has a molecular weight of 372.53 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide is sourced from PubChem (CID 108781778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).