N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide

C17H16N4O5S — CID 10643973

IUPACN-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide
SMILESO=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=S)NC(=O)c1ccccc1)NO
InChIInChI=1S/C17H16N4O5S/c22-15(19-24)11-20(10-12-6-8-14(9-7-12)21(25)26)17(27)18-16(23)13-4-2-1-3-5-13/h1-9,24H,10-11H2,(H,19,22)(H,18,23,27)
InChIKeyVURZBHKGMIEEFK-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.62
Rot. Bonds6

About N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide

N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide (PubChem CID 10643973) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide
PubChem CID10643973
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC NameN-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide
SMILESO=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=S)NC(=O)c1ccccc1)NO
InChIInChI=1S/C17H16N4O5S/c22-15(19-24)11-20(10-12-6-8-14(9-7-12)21(25)26)17(27)18-16(23)13-4-2-1-3-5-13/h1-9,24H,10-11H2,(H,19,22)(H,18,23,27)
InChIKeyVURZBHKGMIEEFK-UHFFFAOYSA-N
XLogP1.62
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide (CID 10643973) is N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide is O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=S)NC(=O)c1ccccc1)NO.
What is the InChIKey of N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide?
The InChIKey is VURZBHKGMIEEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c22-15(19-24)11-20(10-12-6-8-14(9-7-12)21(25)26)17(27)18-16(23)13-4-2-1-3-5-13/h1-9,24H,10-11H2,(H,19,22)(H,18,23,27).
What are the key properties of N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide?
N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide has a molecular weight of 388.41 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]carbamothioyl]benzamide is sourced from PubChem (CID 10643973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).