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

C16H16N4S — CID 14513911

IUPAC11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESNc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C16H16N4S/c17-15-14-12-6-7-20(8-11-4-2-1-3-5-11)9-13(12)21-16(14)19-10-18-15/h1-5,10H,6-9H2,(H2,17,18,19)
InChIKeyCWBMJRMRBYLMQG-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.83
Rot. Bonds2

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

11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 14513911) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID14513911
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESNc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C16H16N4S/c17-15-14-12-6-7-20(8-11-4-2-1-3-5-11)9-13(12)21-16(14)19-10-18-15/h1-5,10H,6-9H2,(H2,17,18,19)
InChIKeyCWBMJRMRBYLMQG-UHFFFAOYSA-N
XLogP2.83
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-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-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 14513911) is 11-benzyl-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-benzyl-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-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is Nc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3.
What is the InChIKey of 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is CWBMJRMRBYLMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c17-15-14-12-6-7-20(8-11-4-2-1-3-5-11)9-13(12)21-16(14)19-10-18-15/h1-5,10H,6-9H2,(H2,17,18,19).
What are the key properties of 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
11-benzyl-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 296.40 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-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 14513911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).