N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide

C13H17N5O5S — CID 155663159

IUPACN-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide
SMILESCCCC(=O)N(O)C(=O)N(S)N/N=C(\C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O5S/c1-3-5-12(19)16(21)13(20)17(24)15-14-9(2)10-6-4-7-11(8-10)18(22)23/h4,6-8,15,21,24H,3,5H2,1-2H3/b14-9+
InChIKeyOOPNDGSVQCLCDI-NTEUORMPSA-N
MW355.38 g/mol
LogP2.11
Rot. Bonds6

About N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide

N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide (PubChem CID 155663159) has the molecular formula C13H17N5O5S and a molecular weight of 355.38 g/mol. Its IUPAC name is N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide.

Molecular Properties

Compound NameN-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide
PubChem CID155663159
Molecular FormulaC13H17N5O5S
Molecular Weight355.38 g/mol
Exact Mass355.10
IUPAC NameN-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide
SMILESCCCC(=O)N(O)C(=O)N(S)N/N=C(\C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O5S/c1-3-5-12(19)16(21)13(20)17(24)15-14-9(2)10-6-4-7-11(8-10)18(22)23/h4,6-8,15,21,24H,3,5H2,1-2H3/b14-9+
InChIKeyOOPNDGSVQCLCDI-NTEUORMPSA-N
XLogP2.11
TPSA128.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide
CID 155663157
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000
1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
[(Z)-1-(3-nitrophenyl)butylideneamino]urea
CID 9017207
2-(4-ethylphenyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 126369200
N-[(Z)-1-(3-nitrophenyl)butylideneamino]benzamide
CID 9058741
N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide
CID 3495200
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide?
The IUPAC name of N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide (CID 155663159) is N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide.
What is the SMILES notation for N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide?
The canonical SMILES for N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide is CCCC(=O)N(O)C(=O)N(S)N/N=C(\C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide?
The InChIKey is OOPNDGSVQCLCDI-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17N5O5S/c1-3-5-12(19)16(21)13(20)17(24)15-14-9(2)10-6-4-7-11(8-10)18(22)23/h4,6-8,15,21,24H,3,5H2,1-2H3/b14-9+.
What are the key properties of N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide?
N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide has a molecular weight of 355.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide is sourced from PubChem (CID 155663159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).