2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide

C15H14N2O3S — CID 114768074

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(OCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H14N2O3S/c1-9-4-11(15(16)21)6-14(17-9)18-7-10-2-3-12-13(5-10)20-8-19-12/h2-6H,7-8H2,1H3,(H2,16,21)
InChIKeySNYANAISJGXFAY-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.33
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide

2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide (PubChem CID 114768074) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide
PubChem CID114768074
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(OCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H14N2O3S/c1-9-4-11(15(16)21)6-14(17-9)18-7-10-2-3-12-13(5-10)20-8-19-12/h2-6H,7-8H2,1H3,(H2,16,21)
InChIKeySNYANAISJGXFAY-UHFFFAOYSA-N
XLogP2.33
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.33
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

4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 95922877
2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
CID 28602236
[6-(1,3-benzodioxol-5-ylmethoxy)pyrazin-2-yl]methanamine
CID 66450197
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
CID 62494738
6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine
CID 80860215
6-(1,3-benzodioxol-5-ylmethoxy)-N'-hydroxypyridine-3-carboximidamide
CID 24710899
4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine
CID 80944491
2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 63092157
2-(2,2-difluoroethoxy)-6-methylpyridine-4-carbothioamide
CID 114768237
2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 95922685
[4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-3-pyridinyl]methanamine
CID 81253350
2-(cyclohexylmethoxy)-6-methylpyridine-4-carbothioamide
CID 114768192

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide (CID 114768074) is 2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(OCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide?
The InChIKey is SNYANAISJGXFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9-4-11(15(16)21)6-14(17-9)18-7-10-2-3-12-13(5-10)20-8-19-12/h2-6H,7-8H2,1H3,(H2,16,21).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide?
2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide has a molecular weight of 302.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114768074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).