N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C14H12N6S — CID 58801371

IUPACN,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(-c3ccccn3)nc2c2c1ncn2C
InChIInChI=1S/C14H12N6S/c1-15-12-9-11(20(2)7-17-9)10-14(19-12)21-13(18-10)8-5-3-4-6-16-8/h3-7H,1-2H3,(H,15,19)
InChIKeyNZOWPUZYSZLVQB-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.68
Rot. Bonds2

About N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 58801371) has the molecular formula C14H12N6S and a molecular weight of 296.36 g/mol. Its IUPAC name is N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound NameN,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID58801371
Molecular FormulaC14H12N6S
Molecular Weight296.36 g/mol
Exact Mass296.08
IUPAC NameN,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(-c3ccccn3)nc2c2c1ncn2C
InChIInChI=1S/C14H12N6S/c1-15-12-9-11(20(2)7-17-9)10-14(19-12)21-13(18-10)8-5-3-4-6-16-8/h3-7H,1-2H3,(H,15,19)
InChIKeyNZOWPUZYSZLVQB-UHFFFAOYSA-N
XLogP2.68
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 58801371) is N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is CNc1nc2sc(-c3ccccn3)nc2c2c1ncn2C.
What is the InChIKey of N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The InChIKey is NZOWPUZYSZLVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6S/c1-15-12-9-11(20(2)7-17-9)10-14(19-12)21-13(18-10)8-5-3-4-6-16-8/h3-7H,1-2H3,(H,15,19).
What are the key properties of N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 296.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-4-pyridin-2-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 58801371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).