4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine

C10H12N6S — CID 25263284

IUPAC4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
SMILESCNc1nc2c(nc(NC)c3ncn(C)c32)s1
InChIInChI=1S/C10H12N6S/c1-11-8-5-7(16(3)4-13-5)6-9(15-8)17-10(12-2)14-6/h4H,1-3H3,(H,11,15)(H,12,14)
InChIKeyJQRXDQHWUPGSCK-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.66
Rot. Bonds2

About 4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine

4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine (PubChem CID 25263284) has the molecular formula C10H12N6S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine.

Molecular Properties

Compound Name4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
PubChem CID25263284
Molecular FormulaC10H12N6S
Molecular Weight248.31 g/mol
Exact Mass248.08
IUPAC Name4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
SMILESCNc1nc2c(nc(NC)c3ncn(C)c32)s1
InChIInChI=1S/C10H12N6S/c1-11-8-5-7(16(3)4-13-5)6-9(15-8)17-10(12-2)14-6/h4H,1-3H3,(H,11,15)(H,12,14)
InChIKeyJQRXDQHWUPGSCK-UHFFFAOYSA-N
XLogP1.66
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine with MolForge

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Related Compounds

N,12-dimethyl-4-phenyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11173949
4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11336070
N,12-dimethyl-4-(methylsulfanyl)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11448486
4-(4-Fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083789
4-(4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083790
N,12-dimethyl-4-(piperidin-1-yl)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083898
4-methanesulfonyl-N,12-dimethyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083902
N-ethyl-4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083906
2-{[12-Methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino}ethan-1-ol
CID 25263286
N,12-dimethyl-4-(1,2,3,6-tetrahydropyridin-1-yl)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263287
N,12-dimethyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 25263288
N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 25263289

Frequently Asked Questions

What is the IUPAC name of 4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine?
The IUPAC name of 4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine (CID 25263284) is 4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine.
What is the SMILES notation for 4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine?
The canonical SMILES for 4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine is CNc1nc2c(nc(NC)c3ncn(C)c32)s1.
What is the InChIKey of 4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine?
The InChIKey is JQRXDQHWUPGSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S/c1-11-8-5-7(16(3)4-13-5)6-9(15-8)17-10(12-2)14-6/h4H,1-3H3,(H,11,15)(H,12,14).
What are the key properties of 4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine?
4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine has a molecular weight of 248.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine is sourced from PubChem (CID 25263284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).