12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine

C18H20N4S2 — CID 171987464

IUPAC12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine
SMILESCCSc1nc(N)nc2c3c(sc12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C18H20N4S2/c1-2-23-17-16-15(20-18(19)21-17)13-11-22(9-8-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H2,19,20,21)
InChIKeyAHGHKTTWSPIEHU-UHFFFAOYSA-N
MW356.52 g/mol
LogP3.94
Rot. Bonds4

About 12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine

12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine (PubChem CID 171987464) has the molecular formula C18H20N4S2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine.

Molecular Properties

Compound Name12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine
PubChem CID171987464
Molecular FormulaC18H20N4S2
Molecular Weight356.52 g/mol
Exact Mass356.11
IUPAC Name12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine
SMILESCCSc1nc(N)nc2c3c(sc12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C18H20N4S2/c1-2-23-17-16-15(20-18(19)21-17)13-11-22(9-8-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H2,19,20,21)
InChIKeyAHGHKTTWSPIEHU-UHFFFAOYSA-N
XLogP3.94
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine?
The IUPAC name of 12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine (CID 171987464) is 12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine.
What is the SMILES notation for 12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine?
The canonical SMILES for 12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine is CCSc1nc(N)nc2c3c(sc12)CCN(Cc1ccccc1)C3.
What is the InChIKey of 12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine?
The InChIKey is AHGHKTTWSPIEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S2/c1-2-23-17-16-15(20-18(19)21-17)13-11-22(9-8-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H2,19,20,21).
What are the key properties of 12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine?
12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine has a molecular weight of 356.52 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine is sourced from PubChem (CID 171987464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).