2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide

C14H17N3OS — CID 63885735

IUPAC2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide
SMILESCOCCN(C)c1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C14H17N3OS/c1-17(7-8-18-2)13-9-11(14(15)19)10-5-3-4-6-12(10)16-13/h3-6,9H,7-8H2,1-2H3,(H2,15,19)
InChIKeyDFKGQQWIUBRGTM-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.95
Rot. Bonds5

About 2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide

2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide (PubChem CID 63885735) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide
PubChem CID63885735
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide
SMILESCOCCN(C)c1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C14H17N3OS/c1-17(7-8-18-2)13-9-11(14(15)19)10-5-3-4-6-12(10)16-13/h3-6,9H,7-8H2,1-2H3,(H2,15,19)
InChIKeyDFKGQQWIUBRGTM-UHFFFAOYSA-N
XLogP1.95
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide?
The IUPAC name of 2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide (CID 63885735) is 2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide?
The canonical SMILES for 2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide is COCCN(C)c1cc(C(N)=S)c2ccccc2n1.
What is the InChIKey of 2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide?
The InChIKey is DFKGQQWIUBRGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-17(7-8-18-2)13-9-11(14(15)19)10-5-3-4-6-12(10)16-13/h3-6,9H,7-8H2,1-2H3,(H2,15,19).
What are the key properties of 2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide?
2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide has a molecular weight of 275.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide is sourced from PubChem (CID 63885735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).