2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide

C15H12ClNO3S — CID 63092157

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12ClNO3S/c16-10-2-3-11(15(17)21)13(6-10)18-7-9-1-4-12-14(5-9)20-8-19-12/h1-6H,7-8H2,(H2,17,21)
InChIKeyRQRFCCXZIGFTKS-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.28
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide

2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide (PubChem CID 63092157) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide
PubChem CID63092157
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12ClNO3S/c16-10-2-3-11(15(17)21)13(6-10)18-7-9-1-4-12-14(5-9)20-8-19-12/h1-6H,7-8H2,(H2,17,21)
InChIKeyRQRFCCXZIGFTKS-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'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
CID 62494738
2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarboximidamide
CID 63094208
2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
CID 28602236
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide
CID 114323062
4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 113277368
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile
CID 62493397
4-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520
4-chloro-2-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 63094363
5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzenecarbothioamide
CID 20991923
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide (CID 63092157) is 2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide?
The InChIKey is RQRFCCXZIGFTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-10-2-3-11(15(17)21)13(6-10)18-7-9-1-4-12-14(5-9)20-8-19-12/h1-6H,7-8H2,(H2,17,21).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide?
2-(1,3-benzodioxol-5-ylmethoxy)-4-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)-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 63092157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).