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

C17H19N3OS — CID 829993

IUPAC5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
SMILESCc1ccccc1N1C(S)=C(C#N)C(=O)NC12CCCCC2
InChIInChI=1S/C17H19N3OS/c1-12-7-3-4-8-14(12)20-16(22)13(11-18)15(21)19-17(20)9-5-2-6-10-17/h3-4,7-8,22H,2,5-6,9-10H2,1H3,(H,19,21)
InChIKeyMKIPJMXZSCYPBN-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.26
Rot. Bonds1

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

5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile (PubChem CID 829993) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile.

Molecular Properties

Compound Name5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
PubChem CID829993
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
SMILESCc1ccccc1N1C(S)=C(C#N)C(=O)NC12CCCCC2
InChIInChI=1S/C17H19N3OS/c1-12-7-3-4-8-14(12)20-16(22)13(11-18)15(21)19-17(20)9-5-2-6-10-17/h3-4,7-8,22H,2,5-6,9-10H2,1H3,(H,19,21)
InChIKeyMKIPJMXZSCYPBN-UHFFFAOYSA-N
XLogP3.26
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.26
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 5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The IUPAC name of 5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile (CID 829993) is 5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile.
What is the SMILES notation for 5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The canonical SMILES for 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)NC12CCCCC2.
What is the InChIKey of 5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The InChIKey is MKIPJMXZSCYPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12-7-3-4-8-14(12)20-16(22)13(11-18)15(21)19-17(20)9-5-2-6-10-17/h3-4,7-8,22H,2,5-6,9-10H2,1H3,(H,19,21).
What are the key properties of 5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile has a molecular weight of 313.43 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile is sourced from PubChem (CID 829993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).