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

C14H21N5S2 — CID 664126

IUPAC5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCN(C)CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C14H21N5S2/c1-18(2)6-7-20-14-16-12(15)11-9-4-5-19(3)8-10(9)21-13(11)17-14/h4-8H2,1-3H3,(H2,15,16,17)
InChIKeyVIVCAVMKYXPBHO-UHFFFAOYSA-N
MW323.49 g/mol
LogP1.92
Rot. Bonds4

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

5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 664126) has the molecular formula C14H21N5S2 and a molecular weight of 323.49 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID664126
Molecular FormulaC14H21N5S2
Molecular Weight323.49 g/mol
Exact Mass323.12
IUPAC Name5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCN(C)CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C14H21N5S2/c1-18(2)6-7-20-14-16-12(15)11-9-4-5-19(3)8-10(9)21-13(11)17-14/h4-8H2,1-3H3,(H2,15,16,17)
InChIKeyVIVCAVMKYXPBHO-UHFFFAOYSA-N
XLogP1.92
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-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 5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 664126) is 5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-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 5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CN(C)CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3.
What is the InChIKey of 5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is VIVCAVMKYXPBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S2/c1-18(2)6-7-20-14-16-12(15)11-9-4-5-19(3)8-10(9)21-13(11)17-14/h4-8H2,1-3H3,(H2,15,16,17).
What are the key properties of 5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-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 323.49 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylsulfanyl]-11-methyl-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 664126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).