4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide

C14H14N2OS2 — CID 63880755

IUPAC4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide
SMILESCSc1ccc(OCc2ccnc(C(N)=S)c2)cc1
InChIInChI=1S/C14H14N2OS2/c1-19-12-4-2-11(3-5-12)17-9-10-6-7-16-13(8-10)14(15)18/h2-8H,9H2,1H3,(H2,15,18)
InChIKeyILZHOTDVAOBPMA-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.02
Rot. Bonds5

About 4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide

4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide (PubChem CID 63880755) has the molecular formula C14H14N2OS2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide
PubChem CID63880755
Molecular FormulaC14H14N2OS2
Molecular Weight290.41 g/mol
Exact Mass290.05
IUPAC Name4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide
SMILESCSc1ccc(OCc2ccnc(C(N)=S)c2)cc1
InChIInChI=1S/C14H14N2OS2/c1-19-12-4-2-11(3-5-12)17-9-10-6-7-16-13(8-10)14(15)18/h2-8H,9H2,1H3,(H2,15,18)
InChIKeyILZHOTDVAOBPMA-UHFFFAOYSA-N
XLogP3.02
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(naphthalen-2-yloxymethyl)pyridine-2-carbothioamide
CID 63883286
4-[[4-[(4-methylsulfanylphenoxy)methyl]-2-pyridinyl]methyl]benzamide
CID 168853496
4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 102981850
4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 63883293
4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
CID 63881141
2-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]ethanamine
CID 105350932
4-[(dimethylamino)methyl]pyridine-2-carbothioamide
CID 63882857
3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63649226
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide
CID 63882322
4-[(4-methylsulfanylphenyl)methoxy]aniline
CID 54908756
4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide
CID 63880550
4-[(4-propylphenoxy)methyl]pyridine-2-carboximidamide
CID 63882645

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide (CID 63880755) is 4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide is CSc1ccc(OCc2ccnc(C(N)=S)c2)cc1.
What is the InChIKey of 4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide?
The InChIKey is ILZHOTDVAOBPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS2/c1-19-12-4-2-11(3-5-12)17-9-10-6-7-16-13(8-10)14(15)18/h2-8H,9H2,1H3,(H2,15,18).
What are the key properties of 4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide?
4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide has a molecular weight of 290.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63880755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).