N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C10H9N5S — CID 13402046

IUPACN,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCNc1nnnc2c1sc1nc(C)ccc12
InChIInChI=1S/C10H9N5S/c1-5-3-4-6-7-8(16-10(6)12-5)9(11-2)14-15-13-7/h3-4H,1-2H3,(H,11,13,14)
InChIKeyPVOFMUFFSPUQAH-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.98
Rot. Bonds1

About N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 13402046) has the molecular formula C10H9N5S and a molecular weight of 231.28 g/mol. Its IUPAC name is N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID13402046
Molecular FormulaC10H9N5S
Molecular Weight231.28 g/mol
Exact Mass231.06
IUPAC NameN,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCNc1nnnc2c1sc1nc(C)ccc12
InChIInChI=1S/C10H9N5S/c1-5-3-4-6-7-8(16-10(6)12-5)9(11-2)14-15-13-7/h3-4H,1-2H3,(H,11,13,14)
InChIKeyPVOFMUFFSPUQAH-UHFFFAOYSA-N
XLogP1.98
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 13402046) is N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is CNc1nnnc2c1sc1nc(C)ccc12.
What is the InChIKey of N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is PVOFMUFFSPUQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5S/c1-5-3-4-6-7-8(16-10(6)12-5)9(11-2)14-15-13-7/h3-4H,1-2H3,(H,11,13,14).
What are the key properties of N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 231.28 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,11-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 13402046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).