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

C20H21ClN4OS — CID 3745737

IUPACN-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESO=C1NCN(c2ccccc2)C12CCN(C(=S)Nc1ccccc1Cl)CC2
InChIInChI=1S/C20H21ClN4OS/c21-16-8-4-5-9-17(16)23-19(27)24-12-10-20(11-13-24)18(26)22-14-25(20)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,22,26)(H,23,27)
InChIKeyVKYBACKTKZILRN-UHFFFAOYSA-N
MW400.94 g/mol
LogP3.47
Rot. Bonds2

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

N-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 3745737) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID3745737
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC NameN-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESO=C1NCN(c2ccccc2)C12CCN(C(=S)Nc1ccccc1Cl)CC2
InChIInChI=1S/C20H21ClN4OS/c21-16-8-4-5-9-17(16)23-19(27)24-12-10-20(11-13-24)18(26)22-14-25(20)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,22,26)(H,23,27)
InChIKeyVKYBACKTKZILRN-UHFFFAOYSA-N
XLogP3.47
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 53.47
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-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide (CID 3745737) is N-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide is O=C1NCN(c2ccccc2)C12CCN(C(=S)Nc1ccccc1Cl)CC2.
What is the InChIKey of N-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is VKYBACKTKZILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c21-16-8-4-5-9-17(16)23-19(27)24-12-10-20(11-13-24)18(26)22-14-25(20)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,22,26)(H,23,27).
What are the key properties of N-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide?
N-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 400.94 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 3745737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).