3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol

C14H20N4OS2 — CID 2009708

IUPAC3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol
SMILESCSc1nc(NCCCO)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C14H20N4OS2/c1-18-6-4-9-10(8-18)21-13-11(9)12(15-5-3-7-19)16-14(17-13)20-2/h19H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyVABWNVQJWCRQBV-UHFFFAOYSA-N
MW324.48 g/mol
LogP2.20
Rot. Bonds5

About 3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol

3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol (PubChem CID 2009708) has the molecular formula C14H20N4OS2 and a molecular weight of 324.48 g/mol. Its IUPAC name is 3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol
PubChem CID2009708
Molecular FormulaC14H20N4OS2
Molecular Weight324.48 g/mol
Exact Mass324.11
IUPAC Name3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol
SMILESCSc1nc(NCCCO)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C14H20N4OS2/c1-18-6-4-9-10(8-18)21-13-11(9)12(15-5-3-7-19)16-14(17-13)20-2/h19H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyVABWNVQJWCRQBV-UHFFFAOYSA-N
XLogP2.20
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol?
The IUPAC name of 3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol (CID 2009708) is 3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol is CSc1nc(NCCCO)c2c3c(sc2n1)CN(C)CC3.
What is the InChIKey of 3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol?
The InChIKey is VABWNVQJWCRQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS2/c1-18-6-4-9-10(8-18)21-13-11(9)12(15-5-3-7-19)16-14(17-13)20-2/h19H,3-8H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol?
3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol has a molecular weight of 324.48 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol is sourced from PubChem (CID 2009708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).