3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide

C13H17N3O3S — CID 77099063

IUPAC3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide
SMILESNC(CC(NC1C=CS(=O)(=O)C1)c1ccccc1)=NO
InChIInChI=1S/C13H17N3O3S/c14-13(16-17)8-12(10-4-2-1-3-5-10)15-11-6-7-20(18,19)9-11/h1-7,11-12,15,17H,8-9H2,(H2,14,16)
InChIKeyYIFDHSCJNZSGGM-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.76
Rot. Bonds5

About 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide

3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide (PubChem CID 77099063) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide
PubChem CID77099063
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide
SMILESNC(CC(NC1C=CS(=O)(=O)C1)c1ccccc1)=NO
InChIInChI=1S/C13H17N3O3S/c14-13(16-17)8-12(10-4-2-1-3-5-10)15-11-6-7-20(18,19)9-11/h1-7,11-12,15,17H,8-9H2,(H2,14,16)
InChIKeyYIFDHSCJNZSGGM-UHFFFAOYSA-N
XLogP0.76
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-(oxan-4-ylamino)-3-phenylpropanimidamide
CID 77028831
3-(2-bicyclo[2.2.1]heptanylamino)-N'-hydroxy-3-phenylpropanimidamide
CID 77045515
3-[(2,2-dimethylcyclopentyl)amino]-N'-hydroxy-3-phenylpropanimidamide
CID 79878175
N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide
CID 77026633
3-(1-cyclopropylethylamino)-N'-hydroxy-3-phenylpropanimidamide
CID 77029618
2-[[(3Z)-3-amino-3-hydroxyimino-1-phenylpropyl]amino]-N-tert-butylacetamide
CID 115356452
3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxy-3-phenylpropanimidamide
CID 81389056
N'-hydroxy-3-[[1-(hydroxymethyl)cyclopentyl]amino]-3-phenylpropanimidamide
CID 77027819
5-[[(3Z)-3-amino-3-hydroxyimino-1-phenylpropyl]amino]pentanamide
CID 106237568
3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide
CID 77026727
N'-hydroxy-3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-phenylpropanimidamide
CID 106350283
N'-hydroxy-3-(5-hydroxypentylamino)-3-phenylpropanimidamide
CID 107317928

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide?
The IUPAC name of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide (CID 77099063) is 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide.
What is the SMILES notation for 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide?
The canonical SMILES for 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide is NC(CC(NC1C=CS(=O)(=O)C1)c1ccccc1)=NO.
What is the InChIKey of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide?
The InChIKey is YIFDHSCJNZSGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c14-13(16-17)8-12(10-4-2-1-3-5-10)15-11-6-7-20(18,19)9-11/h1-7,11-12,15,17H,8-9H2,(H2,14,16).
What are the key properties of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide?
3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide has a molecular weight of 295.36 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N'-hydroxy-3-phenylpropanimidamide is sourced from PubChem (CID 77099063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).