2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide

C14H14N2O3S2 — CID 114768173

IUPAC2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(Oc2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C14H14N2O3S2/c1-9-6-10(14(15)20)7-13(16-9)19-11-4-3-5-12(8-11)21(2,17)18/h3-8H,1-2H3,(H2,15,20)
InChIKeyZTLPDIADWLVQED-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.22
Rot. Bonds4

About 2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide

2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide (PubChem CID 114768173) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide
PubChem CID114768173
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(Oc2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C14H14N2O3S2/c1-9-6-10(14(15)20)7-13(16-9)19-11-4-3-5-12(8-11)21(2,17)18/h3-8H,1-2H3,(H2,15,20)
InChIKeyZTLPDIADWLVQED-UHFFFAOYSA-N
XLogP2.22
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 43806992
O-(3-methylsulfonylphenyl) carbamothioate
CID 87542484
2-methyl-6-naphthalen-1-yloxypyridine-4-carbothioamide
CID 114768114
3-chloro-6-(3-methylsulfonylphenoxy)pyridazine
CID 54915361
2-fluoro-6-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 79515767
5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 63675113
2-methyl-6-quinolin-8-yloxypyridine-4-carbothioamide
CID 114768135
4-chloro-6-(3-methylsulfonylphenoxy)-2-propan-2-ylpyrimidine
CID 80944929
N-methyl-2-methylsulfanyl-6-(3-methylsulfonylphenoxy)pyrimidin-4-amine
CID 80875503
2-[4-(aminomethyl)phenoxy]-6-methylpyridine-4-carboxamide
CID 106485641
6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid
CID 66458475
2-methyl-6-[2-(trifluoromethyl)phenoxy]pyridine-4-carbothioamide
CID 114768084

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide?
The IUPAC name of 2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide (CID 114768173) is 2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide.
What is the SMILES notation for 2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide?
The canonical SMILES for 2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(Oc2cccc(S(C)(=O)=O)c2)n1.
What is the InChIKey of 2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide?
The InChIKey is ZTLPDIADWLVQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-9-6-10(14(15)20)7-13(16-9)19-11-4-3-5-12(8-11)21(2,17)18/h3-8H,1-2H3,(H2,15,20).
What are the key properties of 2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide?
2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide has a molecular weight of 322.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide is sourced from PubChem (CID 114768173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).