7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione

C22H25N3OS — CID 3696632

IUPAC7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCc1ccccc1NC1=NC(=S)N(c2ccccc2)C12CCOC(C)(C)C2
InChIInChI=1S/C22H25N3OS/c1-16-9-7-8-12-18(16)23-19-22(13-14-26-21(2,3)15-22)25(20(27)24-19)17-10-5-4-6-11-17/h4-12H,13-15H2,1-3H3,(H,23,24,27)
InChIKeyOAXUVCDCBSSZIU-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.94
Rot. Bonds2

About 7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione

7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 3696632) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione
PubChem CID3696632
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCc1ccccc1NC1=NC(=S)N(c2ccccc2)C12CCOC(C)(C)C2
InChIInChI=1S/C22H25N3OS/c1-16-9-7-8-12-18(16)23-19-22(13-14-26-21(2,3)15-22)25(20(27)24-19)17-10-5-4-6-11-17/h4-12H,13-15H2,1-3H3,(H,23,24,27)
InChIKeyOAXUVCDCBSSZIU-UHFFFAOYSA-N
XLogP4.94
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.94
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 7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione (CID 3696632) is 7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione is Cc1ccccc1NC1=NC(=S)N(c2ccccc2)C12CCOC(C)(C)C2.
What is the InChIKey of 7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is OAXUVCDCBSSZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-16-9-7-8-12-18(16)23-19-22(13-14-26-21(2,3)15-22)25(20(27)24-19)17-10-5-4-6-11-17/h4-12H,13-15H2,1-3H3,(H,23,24,27).
What are the key properties of 7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 379.53 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(2-methylanilino)-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 3696632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).