N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine

C15H15N5OS — CID 25093428

IUPACN'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
SMILESCc1cnc2c(NCCN)nc3cc(-c4ccoc4)sc3n12
InChIInChI=1S/C15H15N5OS/c1-9-7-18-14-13(17-4-3-16)19-11-6-12(10-2-5-21-8-10)22-15(11)20(9)14/h2,5-8H,3-4,16H2,1H3,(H,17,19)
InChIKeyVKGBHSPPHIPQGF-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.88
Rot. Bonds4

About N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine

N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine (PubChem CID 25093428) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
PubChem CID25093428
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC NameN'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
SMILESCc1cnc2c(NCCN)nc3cc(-c4ccoc4)sc3n12
InChIInChI=1S/C15H15N5OS/c1-9-7-18-14-13(17-4-3-16)19-11-6-12(10-2-5-21-8-10)22-15(11)20(9)14/h2,5-8H,3-4,16H2,1H3,(H,17,19)
InChIKeyVKGBHSPPHIPQGF-UHFFFAOYSA-N
XLogP2.88
TPSA81.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
The IUPAC name of N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine (CID 25093428) is N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine is Cc1cnc2c(NCCN)nc3cc(-c4ccoc4)sc3n12.
What is the InChIKey of N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
The InChIKey is VKGBHSPPHIPQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-9-7-18-14-13(17-4-3-16)19-11-6-12(10-2-5-21-8-10)22-15(11)20(9)14/h2,5-8H,3-4,16H2,1H3,(H,17,19).
What are the key properties of N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine has a molecular weight of 313.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine is sourced from PubChem (CID 25093428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).