3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one

C18H20N4OS — CID 136939201

IUPAC3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC23CCCCC3)C(=O)N1
InChIInChI=1S/C18H20N4OS/c1-2-12-24-17-19-16(23)15-13-8-4-5-9-14(13)20-18(22(15)21-17)10-6-3-7-11-18/h2,4-5,8-9H,1,3,6-7,10-12H2,(H,19,21,23)
InChIKeyBLBWYFGAVDGRNO-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.71
Rot. Bonds2

About 3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one

3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one (PubChem CID 136939201) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
PubChem CID136939201
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC23CCCCC3)C(=O)N1
InChIInChI=1S/C18H20N4OS/c1-2-12-24-17-19-16(23)15-13-8-4-5-9-14(13)20-18(22(15)21-17)10-6-3-7-11-18/h2,4-5,8-9H,1,3,6-7,10-12H2,(H,19,21,23)
InChIKeyBLBWYFGAVDGRNO-UHFFFAOYSA-N
XLogP1.71
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one?
The IUPAC name of 3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one (CID 136939201) is 3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one.
What is the SMILES notation for 3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one?
The canonical SMILES for 3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one is C=CCSC1=NN2C(=c3ccccc3=NC23CCCCC3)C(=O)N1.
What is the InChIKey of 3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one?
The InChIKey is BLBWYFGAVDGRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-2-12-24-17-19-16(23)15-13-8-4-5-9-14(13)20-18(22(15)21-17)10-6-3-7-11-18/h2,4-5,8-9H,1,3,6-7,10-12H2,(H,19,21,23).
What are the key properties of 3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one?
3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one has a molecular weight of 340.45 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one is sourced from PubChem (CID 136939201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).