N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

C18H19N3S — CID 1277329

IUPACN-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESc1ccc(CNc2ncnc3sc4c(c23)CCCCC4)cc1
InChIInChI=1S/C18H19N3S/c1-3-7-13(8-4-1)11-19-17-16-14-9-5-2-6-10-15(14)22-18(16)21-12-20-17/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,19,20,21)
InChIKeyMAPNATJJVWGEEP-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.57
Rot. Bonds3

About N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (PubChem CID 1277329) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound NameN-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
PubChem CID1277329
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC NameN-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESc1ccc(CNc2ncnc3sc4c(c23)CCCCC4)cc1
InChIInChI=1S/C18H19N3S/c1-3-7-13(8-4-1)11-19-17-16-14-9-5-2-6-10-15(14)22-18(16)21-12-20-17/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,19,20,21)
InChIKeyMAPNATJJVWGEEP-UHFFFAOYSA-N
XLogP4.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (CID 1277329) is N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is c1ccc(CNc2ncnc3sc4c(c23)CCCCC4)cc1.
What is the InChIKey of N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is MAPNATJJVWGEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-3-7-13(8-4-1)11-19-17-16-14-9-5-2-6-10-15(14)22-18(16)21-12-20-17/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,19,20,21).
What are the key properties of N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 309.44 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 1277329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).