N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

C11H12N4S — CID 20823920

IUPACN,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2cc(C)sc2n2c(C)cnc12
InChIInChI=1S/C11H12N4S/c1-6-5-13-10-9(12-3)14-8-4-7(2)16-11(8)15(6)10/h4-5H,1-3H3,(H,12,14)
InChIKeyNVDHVRGVHGTHNQ-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.60
Rot. Bonds1

About N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (PubChem CID 20823920) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.

Molecular Properties

Compound NameN,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID20823920
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC NameN,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2cc(C)sc2n2c(C)cnc12
InChIInChI=1S/C11H12N4S/c1-6-5-13-10-9(12-3)14-8-4-7(2)16-11(8)15(6)10/h4-5H,1-3H3,(H,12,14)
InChIKeyNVDHVRGVHGTHNQ-UHFFFAOYSA-N
XLogP2.60
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The IUPAC name of N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 20823920) is N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.
What is the SMILES notation for N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The canonical SMILES for N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is CNc1nc2cc(C)sc2n2c(C)cnc12.
What is the InChIKey of N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The InChIKey is NVDHVRGVHGTHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-6-5-13-10-9(12-3)14-8-4-7(2)16-11(8)15(6)10/h4-5H,1-3H3,(H,12,14).
What are the key properties of N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine has a molecular weight of 232.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is sourced from PubChem (CID 20823920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).