4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide

C17H15ClN2O3S — CID 2821754

IUPAC4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCC1COc2ccccc2O1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O3S/c18-12-7-5-11(6-8-12)16(21)20-17(24)19-9-13-10-22-14-3-1-2-4-15(14)23-13/h1-8,13H,9-10H2,(H2,19,20,21,24)
InChIKeyHFYBQLDXXLILGQ-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.78
Rot. Bonds3

About 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide (PubChem CID 2821754) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide
PubChem CID2821754
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCC1COc2ccccc2O1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O3S/c18-12-7-5-11(6-8-12)16(21)20-17(24)19-9-13-10-22-14-3-1-2-4-15(14)23-13/h1-8,13H,9-10H2,(H2,19,20,21,24)
InChIKeyHFYBQLDXXLILGQ-UHFFFAOYSA-N
XLogP2.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide
CID 40562277
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
CID 55433827
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 100575642
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioylamino)propanoic acid
CID 127055437
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523
2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide
CID 2197223
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
CID 7944367
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide
CID 55684888

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide (CID 2821754) is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide is O=C(NC(=S)NCC1COc2ccccc2O1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide?
The InChIKey is HFYBQLDXXLILGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c18-12-7-5-11(6-8-12)16(21)20-17(24)19-9-13-10-22-14-3-1-2-4-15(14)23-13/h1-8,13H,9-10H2,(H2,19,20,21,24).
What are the key properties of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide?
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide has a molecular weight of 362.84 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 2821754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).