4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine

C16H17N3OS — CID 741879

IUPAC4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine
SMILES[H]/N=c1/c2c3c(sc2ncn1Cc1ccco1)CCCCC3
InChIInChI=1S/C16H17N3OS/c17-15-14-12-6-2-1-3-7-13(12)21-16(14)18-10-19(15)9-11-5-4-8-20-11/h4-5,8,10,17H,1-3,6-7,9H2/b17-15-
InChIKeyIDGIBZRJBBBNTB-ICFOKQHNSA-N
MW299.40 g/mol
LogP3.49
Rot. Bonds2

About 4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine

4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine (PubChem CID 741879) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine
PubChem CID741879
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine
SMILES[H]/N=c1/c2c3c(sc2ncn1Cc1ccco1)CCCCC3
InChIInChI=1S/C16H17N3OS/c17-15-14-12-6-2-1-3-7-13(12)21-16(14)18-10-19(15)9-11-5-4-8-20-11/h4-5,8,10,17H,1-3,6-7,9H2/b17-15-
InChIKeyIDGIBZRJBBBNTB-ICFOKQHNSA-N
XLogP3.49
TPSA54.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine?
The IUPAC name of 4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine (CID 741879) is 4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine.
What is the SMILES notation for 4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine?
The canonical SMILES for 4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine is [H]/N=c1/c2c3c(sc2ncn1Cc1ccco1)CCCCC3.
What is the InChIKey of 4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine?
The InChIKey is IDGIBZRJBBBNTB-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H17N3OS/c17-15-14-12-6-2-1-3-7-13(12)21-16(14)18-10-19(15)9-11-5-4-8-20-11/h4-5,8,10,17H,1-3,6-7,9H2/b17-15-.
What are the key properties of 4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine?
4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine has a molecular weight of 299.40 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine is sourced from PubChem (CID 741879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).