4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione

C22H25N3OS — CID 1046941

IUPAC4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCOc1ccc(NC2=NC(=S)N(c3ccc(C)cc3)C23CCCCC3)cc1
InChIInChI=1S/C22H25N3OS/c1-16-6-10-18(11-7-16)25-21(27)24-20(22(25)14-4-3-5-15-22)23-17-8-12-19(26-2)13-9-17/h6-13H,3-5,14-15H2,1-2H3,(H,23,24,27)
InChIKeyHSWXBFIWLSYHGZ-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.32
Rot. Bonds3

About 4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione

4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 1046941) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione
PubChem CID1046941
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCOc1ccc(NC2=NC(=S)N(c3ccc(C)cc3)C23CCCCC3)cc1
InChIInChI=1S/C22H25N3OS/c1-16-6-10-18(11-7-16)25-21(27)24-20(22(25)14-4-3-5-15-22)23-17-8-12-19(26-2)13-9-17/h6-13H,3-5,14-15H2,1-2H3,(H,23,24,27)
InChIKeyHSWXBFIWLSYHGZ-UHFFFAOYSA-N
XLogP5.32
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione (CID 1046941) is 4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione is COc1ccc(NC2=NC(=S)N(c3ccc(C)cc3)C23CCCCC3)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is HSWXBFIWLSYHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-16-6-10-18(11-7-16)25-21(27)24-20(22(25)14-4-3-5-15-22)23-17-8-12-19(26-2)13-9-17/h6-13H,3-5,14-15H2,1-2H3,(H,23,24,27).
What are the key properties of 4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 379.53 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-1-(4-methylphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 1046941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).