N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide

C12H12N2O3S — CID 2368011

IUPACN'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(NNC1=CSCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O3S/c15-12(14-13-9-3-4-18-6-9)8-1-2-10-11(5-8)17-7-16-10/h1-2,5-6,13H,3-4,7H2,(H,14,15)
InChIKeyKQCOBNLAHLLYSI-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.63
Rot. Bonds3

About N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide

N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide (PubChem CID 2368011) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide
PubChem CID2368011
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC NameN'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(NNC1=CSCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O3S/c15-12(14-13-9-3-4-18-6-9)8-1-2-10-11(5-8)17-7-16-10/h1-2,5-6,13H,3-4,7H2,(H,14,15)
InChIKeyKQCOBNLAHLLYSI-UHFFFAOYSA-N
XLogP1.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-thiophen-2-yl-1,3-benzodioxole-5-carbohydrazide
CID 123140654
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 17436088
N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide
CID 2663550
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102
N'-[4-(difluoromethoxy)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 43002109
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carbohydrazide
CID 11740089
N'-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-benzodioxole-5-carbohydrazide
CID 4702675
N'-(1,3-benzodioxole-5-carbonyl)pyrazine-2-carbohydrazide
CID 17388270
N'-(2-chloro-4,5-difluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 8890859

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide (CID 2368011) is N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide is O=C(NNC1=CSCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is KQCOBNLAHLLYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-12(14-13-9-3-4-18-6-9)8-1-2-10-11(5-8)17-7-16-10/h1-2,5-6,13H,3-4,7H2,(H,14,15).
What are the key properties of N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide?
N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 264.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 2368011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).