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

C15H12ClNO3S — CID 62494738

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12ClNO3S/c16-10-2-4-12(11(6-10)15(17)21)18-7-9-1-3-13-14(5-9)20-8-19-13/h1-6H,7-8H2,(H2,17,21)
InChIKeyYKVJZOWUEJBLAA-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.28
Rot. Bonds4

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

2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide (PubChem CID 62494738) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
PubChem CID62494738
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12ClNO3S/c16-10-2-4-12(11(6-10)15(17)21)18-7-9-1-3-13-14(5-9)20-8-19-13/h1-6H,7-8H2,(H2,17,21)
InChIKeyYKVJZOWUEJBLAA-UHFFFAOYSA-N
XLogP3.28
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 63092157
2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
CID 28602236
5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzenecarbothioamide
CID 20991923
2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarboximidamide
CID 63094208
5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
CID 62494579
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile
CID 62493397
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone
CID 78906397
2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide
CID 114768074
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
CID 60935607
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide (CID 62494738) is 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide is NC(=S)c1cc(Cl)ccc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide?
The InChIKey is YKVJZOWUEJBLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-10-2-4-12(11(6-10)15(17)21)18-7-9-1-3-13-14(5-9)20-8-19-13/h1-6H,7-8H2,(H2,17,21).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide?
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide has a molecular weight of 321.79 g/mol, XLogP of 3.28, 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)-5-chlorobenzenecarbothioamide is sourced from PubChem (CID 62494738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).