2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide

C15H13NO3S — CID 28602236

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO3S/c16-15(20)11-3-1-2-4-12(11)17-8-10-5-6-13-14(7-10)19-9-18-13/h1-7H,8-9H2,(H2,16,20)
InChIKeyXQUFNJJNIBQBQG-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.63
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide

2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide (PubChem CID 28602236) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
PubChem CID28602236
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO3S/c16-15(20)11-3-1-2-4-12(11)17-8-10-5-6-13-14(7-10)19-9-18-13/h1-7H,8-9H2,(H2,16,20)
InChIKeyXQUFNJJNIBQBQG-UHFFFAOYSA-N
XLogP2.63
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.63
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

2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 63092157
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
CID 62494738
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
(2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol
CID 66515700
1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine
CID 43189048
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
2-(quinolin-6-ylmethoxy)benzenecarbothioamide
CID 28776448
2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide
CID 114768074
2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarboximidamide
CID 63094208
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522885
14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
CID 11491620
7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid
CID 139921861

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide (CID 28602236) is 2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide is NC(=S)c1ccccc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide?
The InChIKey is XQUFNJJNIBQBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c16-15(20)11-3-1-2-4-12(11)17-8-10-5-6-13-14(7-10)19-9-18-13/h1-7H,8-9H2,(H2,16,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide?
2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide has a molecular weight of 287.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 28602236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).