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

C19H22N4S2 — CID 2015504

IUPAC11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCSc1nc(NCCc2ccccc2)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C19H22N4S2/c1-23-11-9-14-15(12-23)25-18-16(14)17(21-19(22-18)24-2)20-10-8-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,20,21,22)
InChIKeyPIPNPPNPYWZNIY-UHFFFAOYSA-N
MW370.55 g/mol
LogP4.06
Rot. Bonds5

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

11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 2015504) has the molecular formula C19H22N4S2 and a molecular weight of 370.55 g/mol. Its IUPAC name is 11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-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-methylsulfanyl-N-(2-phenylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID2015504
Molecular FormulaC19H22N4S2
Molecular Weight370.55 g/mol
Exact Mass370.13
IUPAC Name11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCSc1nc(NCCc2ccccc2)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C19H22N4S2/c1-23-11-9-14-15(12-23)25-18-16(14)17(21-19(22-18)24-2)20-10-8-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,20,21,22)
InChIKeyPIPNPPNPYWZNIY-UHFFFAOYSA-N
XLogP4.06
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-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-methylsulfanyl-N-(2-phenylethyl)-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-methylsulfanyl-N-(2-phenylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 2015504) is 11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-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-methylsulfanyl-N-(2-phenylethyl)-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-methylsulfanyl-N-(2-phenylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CSc1nc(NCCc2ccccc2)c2c3c(sc2n1)CN(C)CC3.
What is the InChIKey of 11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is PIPNPPNPYWZNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S2/c1-23-11-9-14-15(12-23)25-18-16(14)17(21-19(22-18)24-2)20-10-8-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,20,21,22).
What are the key properties of 11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-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 370.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-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 2015504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).