4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one

C15H18N2OS2 — CID 2257915

IUPAC4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
SMILESC=C(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C15H18N2OS2/c1-9(2)8-17-14(18)12-10-6-4-3-5-7-11(10)20-13(12)16-15(17)19/h1,3-8H2,2H3,(H,16,19)
InChIKeyNEHXWMRYPGLEOA-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.97
Rot. Bonds2

About 4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one

4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one (PubChem CID 2257915) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
PubChem CID2257915
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
SMILESC=C(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C15H18N2OS2/c1-9(2)8-17-14(18)12-10-6-4-3-5-7-11(10)20-13(12)16-15(17)19/h1,3-8H2,2H3,(H,16,19)
InChIKeyNEHXWMRYPGLEOA-UHFFFAOYSA-N
XLogP3.97
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one?
The IUPAC name of 4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one (CID 2257915) is 4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one?
The canonical SMILES for 4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one is C=C(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3.
What is the InChIKey of 4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one?
The InChIKey is NEHXWMRYPGLEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-9(2)8-17-14(18)12-10-6-4-3-5-7-11(10)20-13(12)16-15(17)19/h1,3-8H2,2H3,(H,16,19).
What are the key properties of 4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one?
4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one has a molecular weight of 306.46 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 2257915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).