N,12-dimethyl-4-[5-(methylaminomethyl)furan-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

C15H16N6OS — CID 58801350

IUPACN,12-dimethyl-4-[5-(methylaminomethyl)furan-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
SMILESCNCc1ccc(-c2nc3c(nc(NC)c4ncn(C)c43)s2)o1
InChIInChI=1S/C15H16N6OS/c1-16-6-8-4-5-9(22-8)14-19-11-12-10(18-7-21(12)3)13(17-2)20-15(11)23-14/h4-5,7,16H,6H2,1-3H3,(H,17,20)
InChIKeyKBOOGBOWUFRKTR-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.60
Rot. Bonds4

About N,12-dimethyl-4-[5-(methylaminomethyl)furan-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-[5-(methylaminomethyl)furan-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 58801350) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is N,12-dimethyl-4-[5-(methylaminomethyl)furan-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-[5-(methylaminomethyl)furan-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 CID58801350
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC NameN,12-dimethyl-4-[5-(methylaminomethyl)furan-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
SMILESCNCc1ccc(-c2nc3c(nc(NC)c4ncn(C)c43)s2)o1
InChIInChI=1S/C15H16N6OS/c1-16-6-8-4-5-9(22-8)14-19-11-12-10(18-7-21(12)3)13(17-2)20-15(11)23-14/h4-5,7,16H,6H2,1-3H3,(H,17,20)
InChIKeyKBOOGBOWUFRKTR-UHFFFAOYSA-N
XLogP2.60
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,12-dimethyl-4-[5-(methylaminomethyl)furan-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-[5-(methylaminomethyl)furan-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-[5-(methylaminomethyl)furan-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 58801350) is N,12-dimethyl-4-[5-(methylaminomethyl)furan-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-[5-(methylaminomethyl)furan-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-[5-(methylaminomethyl)furan-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 CNCc1ccc(-c2nc3c(nc(NC)c4ncn(C)c43)s2)o1.
What is the InChIKey of N,12-dimethyl-4-[5-(methylaminomethyl)furan-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 KBOOGBOWUFRKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS/c1-16-6-8-4-5-9(22-8)14-19-11-12-10(18-7-21(12)3)13(17-2)20-15(11)23-14/h4-5,7,16H,6H2,1-3H3,(H,17,20).
What are the key properties of N,12-dimethyl-4-[5-(methylaminomethyl)furan-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-[5-(methylaminomethyl)furan-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 328.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-4-[5-(methylaminomethyl)furan-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 58801350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).