3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide

C11H17N3O4S — CID 63573141

IUPAC3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide
SMILESCN(Cc1ccoc1C(=O)NN)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S/c1-14(9-3-5-19(16,17)7-9)6-8-2-4-18-10(8)11(15)13-12/h2,4,9H,3,5-7,12H2,1H3,(H,13,15)
InChIKeyPAQGZJQMTCZFDN-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.50
Rot. Bonds4

About 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide (PubChem CID 63573141) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide
PubChem CID63573141
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide
SMILESCN(Cc1ccoc1C(=O)NN)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S/c1-14(9-3-5-19(16,17)7-9)6-8-2-4-18-10(8)11(15)13-12/h2,4,9H,3,5-7,12H2,1H3,(H,13,15)
InChIKeyPAQGZJQMTCZFDN-UHFFFAOYSA-N
XLogP-0.50
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide
CID 107458448
3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]furan-2-carbohydrazide
CID 63578786
3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]furan-2-carbohydrazide
CID 63572264
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(furan-2-yl)ethanone
CID 43227354
methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
CID 104824404
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82134181
N-methyl-N-[[5-(methylaminomethyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 62428497
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]furan-2-carbohydrazide
CID 63579662
3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid
CID 61437232
N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 62427777

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide (CID 63573141) is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide is CN(Cc1ccoc1C(=O)NN)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide?
The InChIKey is PAQGZJQMTCZFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-14(9-3-5-19(16,17)7-9)6-8-2-4-18-10(8)11(15)13-12/h2,4,9H,3,5-7,12H2,1H3,(H,13,15).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide?
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide has a molecular weight of 287.34 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide is sourced from PubChem (CID 63573141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).