N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide

C21H29N3OS — CID 87782719

IUPACN-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESCc1ccc(C2=NOC3(CCN(C(=S)NC4CCCCC4)CC3)C2)cc1
InChIInChI=1S/C21H29N3OS/c1-16-7-9-17(10-8-16)19-15-21(25-23-19)11-13-24(14-12-21)20(26)22-18-5-3-2-4-6-18/h7-10,18H,2-6,11-15H2,1H3,(H,22,26)
InChIKeyRPVQYORRIFSALE-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.16
Rot. Bonds2

About N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide

N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (PubChem CID 87782719) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
PubChem CID87782719
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC NameN-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESCc1ccc(C2=NOC3(CCN(C(=S)NC4CCCCC4)CC3)C2)cc1
InChIInChI=1S/C21H29N3OS/c1-16-7-9-17(10-8-16)19-15-21(25-23-19)11-13-24(14-12-21)20(26)22-18-5-3-2-4-6-18/h7-10,18H,2-6,11-15H2,1H3,(H,22,26)
InChIKeyRPVQYORRIFSALE-UHFFFAOYSA-N
XLogP4.16
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.16
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-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The IUPAC name of N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (CID 87782719) is N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide.
What is the SMILES notation for N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The canonical SMILES for N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is Cc1ccc(C2=NOC3(CCN(C(=S)NC4CCCCC4)CC3)C2)cc1.
What is the InChIKey of N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The InChIKey is RPVQYORRIFSALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-16-7-9-17(10-8-16)19-15-21(25-23-19)11-13-24(14-12-21)20(26)22-18-5-3-2-4-6-18/h7-10,18H,2-6,11-15H2,1H3,(H,22,26).
What are the key properties of N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide has a molecular weight of 371.55 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is sourced from PubChem (CID 87782719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).