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

C10H10N4S — CID 20824041

IUPACN,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2ccsc2n2c(C)cnc12
InChIInChI=1S/C10H10N4S/c1-6-5-12-9-8(11-2)13-7-3-4-15-10(7)14(6)9/h3-5H,1-2H3,(H,11,13)
InChIKeyXOFJGRBXJNCBQW-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.29
Rot. Bonds1

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

N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (PubChem CID 20824041) has the molecular formula C10H10N4S and a molecular weight of 218.28 g/mol. Its IUPAC name is N,12-dimethyl-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,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID20824041
Molecular FormulaC10H10N4S
Molecular Weight218.28 g/mol
Exact Mass218.06
IUPAC NameN,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2ccsc2n2c(C)cnc12
InChIInChI=1S/C10H10N4S/c1-6-5-12-9-8(11-2)13-7-3-4-15-10(7)14(6)9/h3-5H,1-2H3,(H,11,13)
InChIKeyXOFJGRBXJNCBQW-UHFFFAOYSA-N
XLogP2.29
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,12-dimethyl-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,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 20824041) is N,12-dimethyl-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,12-dimethyl-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,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is CNc1nc2ccsc2n2c(C)cnc12.
What is the InChIKey of N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The InChIKey is XOFJGRBXJNCBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S/c1-6-5-12-9-8(11-2)13-7-3-4-15-10(7)14(6)9/h3-5H,1-2H3,(H,11,13).
What are the key properties of N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
N,12-dimethyl-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 218.28 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-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 20824041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).