11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C13H18N4S2 — CID 664398

IUPAC11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCC(C)Sc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C13H18N4S2/c1-7(2)18-13-15-11(14)10-8-4-5-17(3)6-9(8)19-12(10)16-13/h7H,4-6H2,1-3H3,(H2,14,15,16)
InChIKeyWJBRNAKBQJXEJW-UHFFFAOYSA-N
MW294.45 g/mol
LogP2.76
Rot. Bonds2

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

11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 664398) has the molecular formula C13H18N4S2 and a molecular weight of 294.45 g/mol. Its IUPAC name is 11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID664398
Molecular FormulaC13H18N4S2
Molecular Weight294.45 g/mol
Exact Mass294.10
IUPAC Name11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCC(C)Sc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C13H18N4S2/c1-7(2)18-13-15-11(14)10-8-4-5-17(3)6-9(8)19-12(10)16-13/h7H,4-6H2,1-3H3,(H2,14,15,16)
InChIKeyWJBRNAKBQJXEJW-UHFFFAOYSA-N
XLogP2.76
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 664398) is 11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CC(C)Sc1nc(N)c2c3c(sc2n1)CN(C)CC3.
What is the InChIKey of 11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is WJBRNAKBQJXEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S2/c1-7(2)18-13-15-11(14)10-8-4-5-17(3)6-9(8)19-12(10)16-13/h7H,4-6H2,1-3H3,(H2,14,15,16).
What are the key properties of 11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 294.45 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 664398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).