5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide

C14H14N2OS — CID 114017183

IUPAC5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide
SMILESCc1ccc(Oc2ccc(C)nc2)c(C(N)=S)c1
InChIInChI=1S/C14H14N2OS/c1-9-3-6-13(12(7-9)14(15)18)17-11-5-4-10(2)16-8-11/h3-8H,1-2H3,(H2,15,18)
InChIKeyYKRUACAOZCVBRM-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.12
Rot. Bonds3

About 5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide

5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide (PubChem CID 114017183) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide
PubChem CID114017183
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide
SMILESCc1ccc(Oc2ccc(C)nc2)c(C(N)=S)c1
InChIInChI=1S/C14H14N2OS/c1-9-3-6-13(12(7-9)14(15)18)17-11-5-4-10(2)16-8-11/h3-8H,1-2H3,(H2,15,18)
InChIKeyYKRUACAOZCVBRM-UHFFFAOYSA-N
XLogP3.12
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide (CID 114017183) is 5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide is Cc1ccc(Oc2ccc(C)nc2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide?
The InChIKey is YKRUACAOZCVBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-9-3-6-13(12(7-9)14(15)18)17-11-5-4-10(2)16-8-11/h3-8H,1-2H3,(H2,15,18).
What are the key properties of 5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide?
5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide has a molecular weight of 258.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(6-methyl-3-pyridinyl)oxy]benzenecarbothioamide is sourced from PubChem (CID 114017183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).