4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine

C15H19N3S — CID 83060985

IUPAC4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine
SMILESCC1(CNc2ccnc3c(N)cccc23)CCCS1
InChIInChI=1S/C15H19N3S/c1-15(7-3-9-19-15)10-18-13-6-8-17-14-11(13)4-2-5-12(14)16/h2,4-6,8H,3,7,9-10,16H2,1H3,(H,17,18)
InChIKeyGJDNCZZABJLTCY-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.51
Rot. Bonds3

About 4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine

4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine (PubChem CID 83060985) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine.

Molecular Properties

Compound Name4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine
PubChem CID83060985
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine
SMILESCC1(CNc2ccnc3c(N)cccc23)CCCS1
InChIInChI=1S/C15H19N3S/c1-15(7-3-9-19-15)10-18-13-6-8-17-14-11(13)4-2-5-12(14)16/h2,4-6,8H,3,7,9-10,16H2,1H3,(H,17,18)
InChIKeyGJDNCZZABJLTCY-UHFFFAOYSA-N
XLogP3.51
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine?
The IUPAC name of 4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine (CID 83060985) is 4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine.
What is the SMILES notation for 4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine?
The canonical SMILES for 4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine is CC1(CNc2ccnc3c(N)cccc23)CCCS1.
What is the InChIKey of 4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine?
The InChIKey is GJDNCZZABJLTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-15(7-3-9-19-15)10-18-13-6-8-17-14-11(13)4-2-5-12(14)16/h2,4-6,8H,3,7,9-10,16H2,1H3,(H,17,18).
What are the key properties of 4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine?
4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine has a molecular weight of 273.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-methylthiolan-2-yl)methyl]quinoline-4,8-diamine is sourced from PubChem (CID 83060985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).