9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile

C18H21N3OS — CID 18866087

IUPAC9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
SMILESCc1ccccc1N1C(S)=C(C#N)C(=O)NC12CCC(C)CC2
InChIInChI=1S/C18H21N3OS/c1-12-7-9-18(10-8-12)20-16(22)14(11-19)17(23)21(18)15-6-4-3-5-13(15)2/h3-6,12,23H,7-10H2,1-2H3,(H,20,22)
InChIKeyUJYQBDDCDMHPQW-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.50
Rot. Bonds1

About 9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile

9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile (PubChem CID 18866087) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile.

Molecular Properties

Compound Name9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
PubChem CID18866087
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
SMILESCc1ccccc1N1C(S)=C(C#N)C(=O)NC12CCC(C)CC2
InChIInChI=1S/C18H21N3OS/c1-12-7-9-18(10-8-12)20-16(22)14(11-19)17(23)21(18)15-6-4-3-5-13(15)2/h3-6,12,23H,7-10H2,1-2H3,(H,20,22)
InChIKeyUJYQBDDCDMHPQW-UHFFFAOYSA-N
XLogP3.50
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The IUPAC name of 9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile (CID 18866087) is 9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile.
What is the SMILES notation for 9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The canonical SMILES for 9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile is Cc1ccccc1N1C(S)=C(C#N)C(=O)NC12CCC(C)CC2.
What is the InChIKey of 9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The InChIKey is UJYQBDDCDMHPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-12-7-9-18(10-8-12)20-16(22)14(11-19)17(23)21(18)15-6-4-3-5-13(15)2/h3-6,12,23H,7-10H2,1-2H3,(H,20,22).
What are the key properties of 9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile has a molecular weight of 327.45 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile is sourced from PubChem (CID 18866087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).