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

C14H14N6OS — CID 58801476

IUPAC4-N-(furan-2-ylmethyl)-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
SMILESCNc1nc2sc(NCc3ccco3)nc2c2c1ncn2C
InChIInChI=1S/C14H14N6OS/c1-15-12-9-11(20(2)7-17-9)10-13(19-12)22-14(18-10)16-6-8-4-3-5-21-8/h3-5,7H,6H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyADCLHACPDVSKQE-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.82
Rot. Bonds4

About 4-N-(furan-2-ylmethyl)-8-N,12-dimethyl-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-(furan-2-ylmethyl)-8-N,12-dimethyl-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 58801476) has the molecular formula C14H14N6OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-N-(furan-2-ylmethyl)-8-N,12-dimethyl-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-(furan-2-ylmethyl)-8-N,12-dimethyl-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 CID58801476
Molecular FormulaC14H14N6OS
Molecular Weight314.37 g/mol
Exact Mass314.09
IUPAC Name4-N-(furan-2-ylmethyl)-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
SMILESCNc1nc2sc(NCc3ccco3)nc2c2c1ncn2C
InChIInChI=1S/C14H14N6OS/c1-15-12-9-11(20(2)7-17-9)10-13(19-12)22-14(18-10)16-6-8-4-3-5-21-8/h3-5,7H,6H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyADCLHACPDVSKQE-UHFFFAOYSA-N
XLogP2.82
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-(furan-2-ylmethyl)-8-N,12-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of 4-N-(furan-2-ylmethyl)-8-N,12-dimethyl-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-(furan-2-ylmethyl)-8-N,12-dimethyl-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 58801476) is 4-N-(furan-2-ylmethyl)-8-N,12-dimethyl-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-(furan-2-ylmethyl)-8-N,12-dimethyl-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-(furan-2-ylmethyl)-8-N,12-dimethyl-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 CNc1nc2sc(NCc3ccco3)nc2c2c1ncn2C.
What is the InChIKey of 4-N-(furan-2-ylmethyl)-8-N,12-dimethyl-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 ADCLHACPDVSKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS/c1-15-12-9-11(20(2)7-17-9)10-13(19-12)22-14(18-10)16-6-8-4-3-5-21-8/h3-5,7H,6H2,1-2H3,(H,15,19)(H,16,18).
What are the key properties of 4-N-(furan-2-ylmethyl)-8-N,12-dimethyl-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-(furan-2-ylmethyl)-8-N,12-dimethyl-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 314.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(furan-2-ylmethyl)-8-N,12-dimethyl-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 58801476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).