5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile

C23H25N5OS — CID 123310569

IUPAC5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile
SMILES[H]/N=C1/N(c2cnc(C#N)c(C)c2)C(=S)N(c2ccc(C3CCOCC3)cc2)C1(C)C
InChIInChI=1S/C23H25N5OS/c1-15-12-19(14-26-20(15)13-24)27-21(25)23(2,3)28(22(27)30)18-6-4-16(5-7-18)17-8-10-29-11-9-17/h4-7,12,14,17,25H,8-11H2,1-3H3/b25-21+
InChIKeyUNJOHUBAXGFXQM-NJNXFGOHSA-N
MW419.55 g/mol
LogP4.52
Rot. Bonds3

About 5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile

5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 123310569) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile
PubChem CID123310569
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile
SMILES[H]/N=C1/N(c2cnc(C#N)c(C)c2)C(=S)N(c2ccc(C3CCOCC3)cc2)C1(C)C
InChIInChI=1S/C23H25N5OS/c1-15-12-19(14-26-20(15)13-24)27-21(25)23(2,3)28(22(27)30)18-6-4-16(5-7-18)17-8-10-29-11-9-17/h4-7,12,14,17,25H,8-11H2,1-3H3/b25-21+
InChIKeyUNJOHUBAXGFXQM-NJNXFGOHSA-N
XLogP4.52
TPSA76.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile (CID 123310569) is 5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile is [H]/N=C1/N(c2cnc(C#N)c(C)c2)C(=S)N(c2ccc(C3CCOCC3)cc2)C1(C)C.
What is the InChIKey of 5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is UNJOHUBAXGFXQM-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-15-12-19(14-26-20(15)13-24)27-21(25)23(2,3)28(22(27)30)18-6-4-16(5-7-18)17-8-10-29-11-9-17/h4-7,12,14,17,25H,8-11H2,1-3H3/b25-21+.
What are the key properties of 5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile?
5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 419.55 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-imino-4,4-dimethyl-3-[4-(oxan-4-yl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 123310569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).