1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one

C16H18N2OS — CID 3384989

IUPAC1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one
SMILESCC1=NN(c2ccccc2)C(=O)C12CC(C)=C(C)CS2
InChIInChI=1S/C16H18N2OS/c1-11-9-16(20-10-12(11)2)13(3)17-18(15(16)19)14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3
InChIKeyVWUNEVKWRRCTIP-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.62
Rot. Bonds1

About 1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one

1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one (PubChem CID 3384989) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one.

Molecular Properties

Compound Name1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one
PubChem CID3384989
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one
SMILESCC1=NN(c2ccccc2)C(=O)C12CC(C)=C(C)CS2
InChIInChI=1S/C16H18N2OS/c1-11-9-16(20-10-12(11)2)13(3)17-18(15(16)19)14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3
InChIKeyVWUNEVKWRRCTIP-UHFFFAOYSA-N
XLogP3.62
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one?
The IUPAC name of 1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one (CID 3384989) is 1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one.
What is the SMILES notation for 1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one?
The canonical SMILES for 1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one is CC1=NN(c2ccccc2)C(=O)C12CC(C)=C(C)CS2.
What is the InChIKey of 1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one?
The InChIKey is VWUNEVKWRRCTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11-9-16(20-10-12(11)2)13(3)17-18(15(16)19)14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3.
What are the key properties of 1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one?
1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one has a molecular weight of 286.40 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,9-trimethyl-3-phenyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one is sourced from PubChem (CID 3384989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).