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

C22H26N4O2S — CID 4637766

IUPACN-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCOc1ccccc1CNC(=S)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-28-19-10-6-5-7-17(19)15-23-21(29)25-13-11-22(12-14-25)20(27)24-16-26(22)18-8-3-2-4-9-18/h2-10H,11-16H2,1H3,(H,23,29)(H,24,27)
InChIKeyJFZNBHMBESWSGZ-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.50
Rot. Bonds4

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

N-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 4637766) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID4637766
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCOc1ccccc1CNC(=S)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-28-19-10-6-5-7-17(19)15-23-21(29)25-13-11-22(12-14-25)20(27)24-16-26(22)18-8-3-2-4-9-18/h2-10H,11-16H2,1H3,(H,23,29)(H,24,27)
InChIKeyJFZNBHMBESWSGZ-UHFFFAOYSA-N
XLogP2.50
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide (CID 4637766) is N-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide is COc1ccccc1CNC(=S)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is JFZNBHMBESWSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-28-19-10-6-5-7-17(19)15-23-21(29)25-13-11-22(12-14-25)20(27)24-16-26(22)18-8-3-2-4-9-18/h2-10H,11-16H2,1H3,(H,23,29)(H,24,27).
What are the key properties of N-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide?
N-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 410.54 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 4637766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).