4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide

C14H16N2OS — CID 43669739

IUPAC4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide
SMILESCC(C)(C)Oc1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C14H16N2OS/c1-14(2,3)17-12-9-6-4-5-7-11(9)16-8-10(12)13(15)18/h4-8H,1-3H3,(H2,15,18)
InChIKeyQANZREFGNYVBFW-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.05
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide

4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide (PubChem CID 43669739) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide
PubChem CID43669739
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide
SMILESCC(C)(C)Oc1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C14H16N2OS/c1-14(2,3)17-12-9-6-4-5-7-11(9)16-8-10(12)13(15)18/h4-8H,1-3H3,(H2,15,18)
InChIKeyQANZREFGNYVBFW-UHFFFAOYSA-N
XLogP3.05
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylpropan-2-yl)oxy]quinoline-3-carbothioamide?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide (CID 43669739) is 4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide is CC(C)(C)Oc1c(C(N)=S)cnc2ccccc12.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide?
The InChIKey is QANZREFGNYVBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-14(2,3)17-12-9-6-4-5-7-11(9)16-8-10(12)13(15)18/h4-8H,1-3H3,(H2,15,18).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide?
4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide has a molecular weight of 260.36 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide is sourced from PubChem (CID 43669739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).