N-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide

C25H32N4OS — CID 3358801

IUPACN-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c(C)c1
InChIInChI=1S/C25H32N4OS/c1-3-4-8-20-11-12-22(19(2)17-20)27-24(31)28-15-13-25(14-16-28)23(30)26-18-29(25)21-9-6-5-7-10-21/h5-7,9-12,17H,3-4,8,13-16,18H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyJGBBAPAPUWAWCO-UHFFFAOYSA-N
MW436.63 g/mol
LogP4.46
Rot. Bonds5

About N-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide

N-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 3358801) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is N-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID3358801
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC NameN-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c(C)c1
InChIInChI=1S/C25H32N4OS/c1-3-4-8-20-11-12-22(19(2)17-20)27-24(31)28-15-13-25(14-16-28)23(30)26-18-29(25)21-9-6-5-7-10-21/h5-7,9-12,17H,3-4,8,13-16,18H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyJGBBAPAPUWAWCO-UHFFFAOYSA-N
XLogP4.46
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 54.46
H-Bond Donors ≤ 52
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-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide (CID 3358801) is N-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide is CCCCc1ccc(NC(=S)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c(C)c1.
What is the InChIKey of N-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is JGBBAPAPUWAWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-3-4-8-20-11-12-22(19(2)17-20)27-24(31)28-15-13-25(14-16-28)23(30)26-18-29(25)21-9-6-5-7-10-21/h5-7,9-12,17H,3-4,8,13-16,18H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide?
N-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 436.63 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butyl-2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 3358801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).