6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide

C22H29ClN2O2S — CID 108781940

IUPAC6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
SMILESCc1cc2c(c(C)c1Cl)C(=O)CC1(CCN(C(=S)NC3CCCCC3)CC1)O2
InChIInChI=1S/C22H29ClN2O2S/c1-14-12-18-19(15(2)20(14)23)17(26)13-22(27-18)8-10-25(11-9-22)21(28)24-16-6-4-3-5-7-16/h12,16H,3-11,13H2,1-2H3,(H,24,28)
InChIKeyKPNFKJUTEBGTTK-UHFFFAOYSA-N
MW421.01 g/mol
LogP4.96
Rot. Bonds1

About 6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide

6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide (PubChem CID 108781940) has the molecular formula C22H29ClN2O2S and a molecular weight of 421.01 g/mol. Its IUPAC name is 6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide.

Molecular Properties

Compound Name6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
PubChem CID108781940
Molecular FormulaC22H29ClN2O2S
Molecular Weight421.01 g/mol
Exact Mass420.16
IUPAC Name6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
SMILESCc1cc2c(c(C)c1Cl)C(=O)CC1(CCN(C(=S)NC3CCCCC3)CC1)O2
InChIInChI=1S/C22H29ClN2O2S/c1-14-12-18-19(15(2)20(14)23)17(26)13-22(27-18)8-10-25(11-9-22)21(28)24-16-6-4-3-5-7-16/h12,16H,3-11,13H2,1-2H3,(H,24,28)
InChIKeyKPNFKJUTEBGTTK-UHFFFAOYSA-N
XLogP4.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 54.96
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 6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The IUPAC name of 6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide (CID 108781940) is 6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide.
What is the SMILES notation for 6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The canonical SMILES for 6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide is Cc1cc2c(c(C)c1Cl)C(=O)CC1(CCN(C(=S)NC3CCCCC3)CC1)O2.
What is the InChIKey of 6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
The InChIKey is KPNFKJUTEBGTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2S/c1-14-12-18-19(15(2)20(14)23)17(26)13-22(27-18)8-10-25(11-9-22)21(28)24-16-6-4-3-5-7-16/h12,16H,3-11,13H2,1-2H3,(H,24,28).
What are the key properties of 6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide?
6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide has a molecular weight of 421.01 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide is sourced from PubChem (CID 108781940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).