5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide

C13H16N6OS2 — CID 10065603

IUPAC5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide
SMILESC=CCNC(=S)N1CCc2nc3nc(SC)[nH]n3c(=O)c2C1
InChIInChI=1S/C13H16N6OS2/c1-3-5-14-13(21)18-6-4-9-8(7-18)10(20)19-11(15-9)16-12(17-19)22-2/h3H,1,4-7H2,2H3,(H,14,21)(H,15,16,17)
InChIKeyDEQHYRHEOYWUKV-UHFFFAOYSA-N
MW336.45 g/mol
LogP0.56
Rot. Bonds3

About 5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide

5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide (PubChem CID 10065603) has the molecular formula C13H16N6OS2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide.

Molecular Properties

Compound Name5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide
PubChem CID10065603
Molecular FormulaC13H16N6OS2
Molecular Weight336.45 g/mol
Exact Mass336.08
IUPAC Name5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide
SMILESC=CCNC(=S)N1CCc2nc3nc(SC)[nH]n3c(=O)c2C1
InChIInChI=1S/C13H16N6OS2/c1-3-5-14-13(21)18-6-4-9-8(7-18)10(20)19-11(15-9)16-12(17-19)22-2/h3H,1,4-7H2,2H3,(H,14,21)(H,15,16,17)
InChIKeyDEQHYRHEOYWUKV-UHFFFAOYSA-N
XLogP0.56
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide?
The IUPAC name of 5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide (CID 10065603) is 5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide.
What is the SMILES notation for 5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide?
The canonical SMILES for 5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide is C=CCNC(=S)N1CCc2nc3nc(SC)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide?
The InChIKey is DEQHYRHEOYWUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS2/c1-3-5-14-13(21)18-6-4-9-8(7-18)10(20)19-11(15-9)16-12(17-19)22-2/h3H,1,4-7H2,2H3,(H,14,21)(H,15,16,17).
What are the key properties of 5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide?
5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide has a molecular weight of 336.45 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide is sourced from PubChem (CID 10065603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).