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

C19H22N4S2 — CID 171987499

IUPAC12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine
SMILESCCCSc1nc2sc3c(c2nc1N)CN(Cc1ccccc1)CC3
InChIInChI=1S/C19H22N4S2/c1-2-10-24-19-17(20)21-16-14-12-23(11-13-6-4-3-5-7-13)9-8-15(14)25-18(16)22-19/h3-7H,2,8-12H2,1H3,(H2,20,21)
InChIKeyYMZZWGMCCLLBHM-UHFFFAOYSA-N
MW370.55 g/mol
LogP4.33
Rot. Bonds5

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

12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine (PubChem CID 171987499) has the molecular formula C19H22N4S2 and a molecular weight of 370.55 g/mol. Its IUPAC name is 12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine.

Molecular Properties

Compound Name12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine
PubChem CID171987499
Molecular FormulaC19H22N4S2
Molecular Weight370.55 g/mol
Exact Mass370.13
IUPAC Name12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine
SMILESCCCSc1nc2sc3c(c2nc1N)CN(Cc1ccccc1)CC3
InChIInChI=1S/C19H22N4S2/c1-2-10-24-19-17(20)21-16-14-12-23(11-13-6-4-3-5-7-13)9-8-15(14)25-18(16)22-19/h3-7H,2,8-12H2,1H3,(H2,20,21)
InChIKeyYMZZWGMCCLLBHM-UHFFFAOYSA-N
XLogP4.33
TPSA55.04 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 ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine?
The IUPAC name of 12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine (CID 171987499) is 12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine.
What is the SMILES notation for 12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine?
The canonical SMILES for 12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine is CCCSc1nc2sc3c(c2nc1N)CN(Cc1ccccc1)CC3.
What is the InChIKey of 12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine?
The InChIKey is YMZZWGMCCLLBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S2/c1-2-10-24-19-17(20)21-16-14-12-23(11-13-6-4-3-5-7-13)9-8-15(14)25-18(16)22-19/h3-7H,2,8-12H2,1H3,(H2,20,21).
What are the key properties of 12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine?
12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine has a molecular weight of 370.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine is sourced from PubChem (CID 171987499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).