3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one

C21H22N4OS — CID 46225576

IUPAC3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one
SMILESCC1/C(=N/N2C(=O)CNC2=S)CC(c2ccccc2)NC1c1ccccc1
InChIInChI=1S/C21H22N4OS/c1-14-17(24-25-19(26)13-22-21(25)27)12-18(15-8-4-2-5-9-15)23-20(14)16-10-6-3-7-11-16/h2-11,14,18,20,23H,12-13H2,1H3,(H,22,27)/b24-17+
InChIKeyYTZHJGKIZPAONK-JJIBRWJFSA-N
MW378.50 g/mol
LogP3.17
Rot. Bonds3

About 3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one

3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one (PubChem CID 46225576) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one
PubChem CID46225576
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one
SMILESCC1/C(=N/N2C(=O)CNC2=S)CC(c2ccccc2)NC1c1ccccc1
InChIInChI=1S/C21H22N4OS/c1-14-17(24-25-19(26)13-22-21(25)27)12-18(15-8-4-2-5-9-15)23-20(14)16-10-6-3-7-11-16/h2-11,14,18,20,23H,12-13H2,1H3,(H,22,27)/b24-17+
InChIKeyYTZHJGKIZPAONK-JJIBRWJFSA-N
XLogP3.17
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one (CID 46225576) is 3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one is CC1/C(=N/N2C(=O)CNC2=S)CC(c2ccccc2)NC1c1ccccc1.
What is the InChIKey of 3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YTZHJGKIZPAONK-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-17(24-25-19(26)13-22-21(25)27)12-18(15-8-4-2-5-9-15)23-20(14)16-10-6-3-7-11-16/h2-11,14,18,20,23H,12-13H2,1H3,(H,22,27)/b24-17+.
What are the key properties of 3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one?
3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 378.50 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)amino]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 46225576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).