2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine

C15H19N3S — CID 80737178

IUPAC2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine
SMILESCC1(CNc2ccc3cc(N)ccc3n2)CCCS1
InChIInChI=1S/C15H19N3S/c1-15(7-2-8-19-15)10-17-14-6-3-11-9-12(16)4-5-13(11)18-14/h3-6,9H,2,7-8,10,16H2,1H3,(H,17,18)
InChIKeyKKQBBRZQPYLKSK-UHFFFAOYSA-N
MW273.41 g/mol
LogP3.51
Rot. Bonds3

About 2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine

2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine (PubChem CID 80737178) has the molecular formula C15H19N3S and a molecular weight of 273.41 g/mol. Its IUPAC name is 2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine.

Molecular Properties

Compound Name2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine
PubChem CID80737178
Molecular FormulaC15H19N3S
Molecular Weight273.41 g/mol
Exact Mass273.13
IUPAC Name2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine
SMILESCC1(CNc2ccc3cc(N)ccc3n2)CCCS1
InChIInChI=1S/C15H19N3S/c1-15(7-2-8-19-15)10-17-14-6-3-11-9-12(16)4-5-13(11)18-14/h3-6,9H,2,7-8,10,16H2,1H3,(H,17,18)
InChIKeyKKQBBRZQPYLKSK-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 ≤ 500273.41
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 2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine?
The IUPAC name of 2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine (CID 80737178) is 2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine.
What is the SMILES notation for 2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine?
The canonical SMILES for 2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine is CC1(CNc2ccc3cc(N)ccc3n2)CCCS1.
What is the InChIKey of 2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine?
The InChIKey is KKQBBRZQPYLKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-15(7-2-8-19-15)10-17-14-6-3-11-9-12(16)4-5-13(11)18-14/h3-6,9H,2,7-8,10,16H2,1H3,(H,17,18).
What are the key properties of 2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine?
2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine has a molecular weight of 273.41 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 2-N-[(2-methylthiolan-2-yl)methyl]quinoline-2,6-diamine is sourced from PubChem (CID 80737178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).