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

C9H7N5S — CID 13402043

IUPAC11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1ccc2c(n1)sc1c(N)nnnc12
InChIInChI=1S/C9H7N5S/c1-4-2-3-5-6-7(15-9(5)11-4)8(10)13-14-12-6/h2-3H,1H3,(H2,10,12,13)
InChIKeyTZZHSUUASZTROZ-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.53
Rot. Bonds

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

11-methyl-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 13402043) has the molecular formula C9H7N5S and a molecular weight of 217.26 g/mol. Its IUPAC name is 11-methyl-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 Name11-methyl-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 CID13402043
Molecular FormulaC9H7N5S
Molecular Weight217.26 g/mol
Exact Mass217.04
IUPAC Name11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1ccc2c(n1)sc1c(N)nnnc12
InChIInChI=1S/C9H7N5S/c1-4-2-3-5-6-7(15-9(5)11-4)8(10)13-14-12-6/h2-3H,1H3,(H2,10,12,13)
InChIKeyTZZHSUUASZTROZ-UHFFFAOYSA-N
XLogP1.53
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-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 11-methyl-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 13402043) is 11-methyl-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 11-methyl-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 11-methyl-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 Cc1ccc2c(n1)sc1c(N)nnnc12.
What is the InChIKey of 11-methyl-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 TZZHSUUASZTROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5S/c1-4-2-3-5-6-7(15-9(5)11-4)8(10)13-14-12-6/h2-3H,1H3,(H2,10,12,13).
What are the key properties of 11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
11-methyl-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 217.26 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-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 13402043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).