N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C15H15N3OS — CID 704116

IUPACN-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C15H15N3OS/c1-9-17-14(16-8-10-4-3-7-19-10)13-11-5-2-6-12(11)20-15(13)18-9/h3-4,7H,2,5-6,8H2,1H3,(H,16,17,18)
InChIKeyVWSFKHFDPRSPLA-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.69
Rot. Bonds3

About N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 704116) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID704116
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC NameN-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C15H15N3OS/c1-9-17-14(16-8-10-4-3-7-19-10)13-11-5-2-6-12(11)20-15(13)18-9/h3-4,7H,2,5-6,8H2,1H3,(H,16,17,18)
InChIKeyVWSFKHFDPRSPLA-UHFFFAOYSA-N
XLogP3.69
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 704116) is N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is Cc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3.
What is the InChIKey of N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is VWSFKHFDPRSPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-9-17-14(16-8-10-4-3-7-19-10)13-11-5-2-6-12(11)20-15(13)18-9/h3-4,7H,2,5-6,8H2,1H3,(H,16,17,18).
What are the key properties of N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 285.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 704116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).