5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile

C18H16N4O2S — CID 87377884

IUPAC5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)C(C)(C)N(c3ccc(O)cc3)C2=S)cnc1C#N
InChIInChI=1S/C18H16N4O2S/c1-11-8-13(10-20-15(11)9-19)21-16(24)18(2,3)22(17(21)25)12-4-6-14(23)7-5-12/h4-8,10,23H,1-3H3
InChIKeyVPQRCWLVUKXIHZ-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.88
Rot. Bonds2

About 5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile

5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 87377884) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile
PubChem CID87377884
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)C(C)(C)N(c3ccc(O)cc3)C2=S)cnc1C#N
InChIInChI=1S/C18H16N4O2S/c1-11-8-13(10-20-15(11)9-19)21-16(24)18(2,3)22(17(21)25)12-4-6-14(23)7-5-12/h4-8,10,23H,1-3H3
InChIKeyVPQRCWLVUKXIHZ-UHFFFAOYSA-N
XLogP2.88
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile (CID 87377884) is 5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2C(=O)C(C)(C)N(c3ccc(O)cc3)C2=S)cnc1C#N.
What is the InChIKey of 5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is VPQRCWLVUKXIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-8-13(10-20-15(11)9-19)21-16(24)18(2,3)22(17(21)25)12-4-6-14(23)7-5-12/h4-8,10,23H,1-3H3.
What are the key properties of 5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile?
5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 87377884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).