4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide

C16H19N3OS — CID 43669671

IUPAC4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide
SMILESCC1CN(c2c(C(N)=S)cnc3ccccc23)C(C)CO1
InChIInChI=1S/C16H19N3OS/c1-10-9-20-11(2)8-19(10)15-12-5-3-4-6-14(12)18-7-13(15)16(17)21/h3-7,10-11H,8-9H2,1-2H3,(H2,17,21)
InChIKeyBFLWXCCUGUYVHA-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.48
Rot. Bonds2

About 4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide

4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide (PubChem CID 43669671) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide
PubChem CID43669671
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide
SMILESCC1CN(c2c(C(N)=S)cnc3ccccc23)C(C)CO1
InChIInChI=1S/C16H19N3OS/c1-10-9-20-11(2)8-19(10)15-12-5-3-4-6-14(12)18-7-13(15)16(17)21/h3-7,10-11H,8-9H2,1-2H3,(H2,17,21)
InChIKeyBFLWXCCUGUYVHA-UHFFFAOYSA-N
XLogP2.48
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.48
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 4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide?
The IUPAC name of 4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide (CID 43669671) is 4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide.
What is the SMILES notation for 4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide?
The canonical SMILES for 4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide is CC1CN(c2c(C(N)=S)cnc3ccccc23)C(C)CO1.
What is the InChIKey of 4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide?
The InChIKey is BFLWXCCUGUYVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-10-9-20-11(2)8-19(10)15-12-5-3-4-6-14(12)18-7-13(15)16(17)21/h3-7,10-11H,8-9H2,1-2H3,(H2,17,21).
What are the key properties of 4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide?
4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide has a molecular weight of 301.42 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide is sourced from PubChem (CID 43669671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).