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

C22H25N3S — CID 141025855

IUPAC4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile
SMILESCCCCN1CC2(CCCC2)S/C1=N\c1ccc(C#N)c2ccccc12
InChIInChI=1S/C22H25N3S/c1-2-3-14-25-16-22(12-6-7-13-22)26-21(25)24-20-11-10-17(15-23)18-8-4-5-9-19(18)20/h4-5,8-11H,2-3,6-7,12-14,16H2,1H3/b24-21-
InChIKeyAFABHLFAEPTVJH-FLFQWRMESA-N
MW363.53 g/mol
LogP5.86
Rot. Bonds4

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

4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile (PubChem CID 141025855) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile
PubChem CID141025855
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile
SMILESCCCCN1CC2(CCCC2)S/C1=N\c1ccc(C#N)c2ccccc12
InChIInChI=1S/C22H25N3S/c1-2-3-14-25-16-22(12-6-7-13-22)26-21(25)24-20-11-10-17(15-23)18-8-4-5-9-19(18)20/h4-5,8-11H,2-3,6-7,12-14,16H2,1H3/b24-21-
InChIKeyAFABHLFAEPTVJH-FLFQWRMESA-N
XLogP5.86
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.86
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-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile (CID 141025855) is 4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile is CCCCN1CC2(CCCC2)S/C1=N\c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile?
The InChIKey is AFABHLFAEPTVJH-FLFQWRMESA-N. The full InChI is InChI=1S/C22H25N3S/c1-2-3-14-25-16-22(12-6-7-13-22)26-21(25)24-20-11-10-17(15-23)18-8-4-5-9-19(18)20/h4-5,8-11H,2-3,6-7,12-14,16H2,1H3/b24-21-.
What are the key properties of 4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile?
4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile has a molecular weight of 363.53 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile is sourced from PubChem (CID 141025855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).