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

C22H25N3S — CID 18316067

IUPAC4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile
SMILESCC(C)CN1CC2(CCCC2)S/C1=N\c1ccc(C#N)c2ccccc12
InChIInChI=1S/C22H25N3S/c1-16(2)14-25-15-22(11-5-6-12-22)26-21(25)24-20-10-9-17(13-23)18-7-3-4-8-19(18)20/h3-4,7-10,16H,5-6,11-12,14-15H2,1-2H3/b24-21-
InChIKeyQQXRNUGHWHMVFD-FLFQWRMESA-N
MW363.53 g/mol
LogP5.72
Rot. Bonds3

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

4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile (PubChem CID 18316067) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile
PubChem CID18316067
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile
SMILESCC(C)CN1CC2(CCCC2)S/C1=N\c1ccc(C#N)c2ccccc12
InChIInChI=1S/C22H25N3S/c1-16(2)14-25-15-22(11-5-6-12-22)26-21(25)24-20-10-9-17(13-23)18-7-3-4-8-19(18)20/h3-4,7-10,16H,5-6,11-12,14-15H2,1-2H3/b24-21-
InChIKeyQQXRNUGHWHMVFD-FLFQWRMESA-N
XLogP5.72
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.72
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-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile?
The IUPAC name of 4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile (CID 18316067) is 4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile is CC(C)CN1CC2(CCCC2)S/C1=N\c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile?
The InChIKey is QQXRNUGHWHMVFD-FLFQWRMESA-N. The full InChI is InChI=1S/C22H25N3S/c1-16(2)14-25-15-22(11-5-6-12-22)26-21(25)24-20-10-9-17(13-23)18-7-3-4-8-19(18)20/h3-4,7-10,16H,5-6,11-12,14-15H2,1-2H3/b24-21-.
What are the key properties of 4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile?
4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile has a molecular weight of 363.53 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylpropyl)-1-thia-3-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile is sourced from PubChem (CID 18316067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).