4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile

C19H19N3S — CID 22951333

IUPAC4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile
SMILESCN1/C(=N/c2ccc(C#N)c3ccccc23)SCC12CCCC2
InChIInChI=1S/C19H19N3S/c1-22-18(23-13-19(22)10-4-5-11-19)21-17-9-8-14(12-20)15-6-2-3-7-16(15)17/h2-3,6-9H,4-5,10-11,13H2,1H3/b21-18-
InChIKeyLHVSMWSYSSLLHK-UZYVYHOESA-N
MW321.45 g/mol
LogP4.69
Rot. Bonds1

About 4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile

4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile (PubChem CID 22951333) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile
PubChem CID22951333
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile
SMILESCN1/C(=N/c2ccc(C#N)c3ccccc23)SCC12CCCC2
InChIInChI=1S/C19H19N3S/c1-22-18(23-13-19(22)10-4-5-11-19)21-17-9-8-14(12-20)15-6-2-3-7-16(15)17/h2-3,6-9H,4-5,10-11,13H2,1H3/b21-18-
InChIKeyLHVSMWSYSSLLHK-UZYVYHOESA-N
XLogP4.69
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile (CID 22951333) is 4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile is CN1/C(=N/c2ccc(C#N)c3ccccc23)SCC12CCCC2.
What is the InChIKey of 4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile?
The InChIKey is LHVSMWSYSSLLHK-UZYVYHOESA-N. The full InChI is InChI=1S/C19H19N3S/c1-22-18(23-13-19(22)10-4-5-11-19)21-17-9-8-14(12-20)15-6-2-3-7-16(15)17/h2-3,6-9H,4-5,10-11,13H2,1H3/b21-18-.
What are the key properties of 4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile?
4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile has a molecular weight of 321.45 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile is sourced from PubChem (CID 22951333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).