4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile

C15H16N4S — CID 107268715

IUPAC4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile
SMILESCSC1(CNc2c(C#N)nnc3ccccc23)CCC1
InChIInChI=1S/C15H16N4S/c1-20-15(7-4-8-15)10-17-14-11-5-2-3-6-12(11)18-19-13(14)9-16/h2-3,5-6H,4,7-8,10H2,1H3,(H,17,18)
InChIKeyUTWVWWSRBKGLHI-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.20
Rot. Bonds4

About 4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile

4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile (PubChem CID 107268715) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile
PubChem CID107268715
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile
SMILESCSC1(CNc2c(C#N)nnc3ccccc23)CCC1
InChIInChI=1S/C15H16N4S/c1-20-15(7-4-8-15)10-17-14-11-5-2-3-6-12(11)18-19-13(14)9-16/h2-3,5-6H,4,7-8,10H2,1H3,(H,17,18)
InChIKeyUTWVWWSRBKGLHI-UHFFFAOYSA-N
XLogP3.20
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile?
The IUPAC name of 4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile (CID 107268715) is 4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile.
What is the SMILES notation for 4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile?
The canonical SMILES for 4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile is CSC1(CNc2c(C#N)nnc3ccccc23)CCC1.
What is the InChIKey of 4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile?
The InChIKey is UTWVWWSRBKGLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-20-15(7-4-8-15)10-17-14-11-5-2-3-6-12(11)18-19-13(14)9-16/h2-3,5-6H,4,7-8,10H2,1H3,(H,17,18).
What are the key properties of 4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile?
4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile has a molecular weight of 284.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfanylcyclobutyl)methylamino]cinnoline-3-carbonitrile is sourced from PubChem (CID 107268715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).