6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C20H18N4OS2 — CID 136940337

IUPAC6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2ccc(SC)cc2)C(=O)N1
InChIInChI=1S/C20H18N4OS2/c1-3-12-27-20-22-19(25)17-15-6-4-5-7-16(15)21-18(24(17)23-20)13-8-10-14(26-2)11-9-13/h3-11,18H,1,12H2,2H3,(H,22,23,25)
InChIKeyGBMJWDDKVQKBNC-UHFFFAOYSA-N
MW394.53 g/mol
LogP2.47
Rot. Bonds4

About 6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940337) has the molecular formula C20H18N4OS2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940337
Molecular FormulaC20H18N4OS2
Molecular Weight394.53 g/mol
Exact Mass394.09
IUPAC Name6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2ccc(SC)cc2)C(=O)N1
InChIInChI=1S/C20H18N4OS2/c1-3-12-27-20-22-19(25)17-15-6-4-5-7-16(15)21-18(24(17)23-20)13-8-10-14(26-2)11-9-13/h3-11,18H,1,12H2,2H3,(H,22,23,25)
InChIKeyGBMJWDDKVQKBNC-UHFFFAOYSA-N
XLogP2.47
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940337) is 6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2c2ccc(SC)cc2)C(=O)N1.
What is the InChIKey of 6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is GBMJWDDKVQKBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS2/c1-3-12-27-20-22-19(25)17-15-6-4-5-7-16(15)21-18(24(17)23-20)13-8-10-14(26-2)11-9-13/h3-11,18H,1,12H2,2H3,(H,22,23,25).
What are the key properties of 6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 394.53 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).