N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide

C11H12N2O2S — CID 134868081

IUPACN-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide
SMILESCC(=O)NC(=S)C/C(=N/O)c1ccccc1
InChIInChI=1S/C11H12N2O2S/c1-8(14)12-11(16)7-10(13-15)9-5-3-2-4-6-9/h2-6,15H,7H2,1H3,(H,12,14,16)/b13-10-
InChIKeyJNJNCDMIMPLTOZ-RAXLEYEMSA-N
MW236.30 g/mol
LogP1.72
Rot. Bonds3

About N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide

N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide (PubChem CID 134868081) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide.

Molecular Properties

Compound NameN-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide
PubChem CID134868081
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC NameN-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide
SMILESCC(=O)NC(=S)C/C(=N/O)c1ccccc1
InChIInChI=1S/C11H12N2O2S/c1-8(14)12-11(16)7-10(13-15)9-5-3-2-4-6-9/h2-6,15H,7H2,1H3,(H,12,14,16)/b13-10-
InChIKeyJNJNCDMIMPLTOZ-RAXLEYEMSA-N
XLogP1.72
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 134863341
CID 134863341
(NZ)-N-[(3E)-3-hydroxyimino-1,3-diphenylpropylidene]hydroxylamine
CID 6297502
acetic acid;2-hydroxyimino-2-phenylethanol
CID 57373390
N-[(4Z)-4-hydroxyimino-4-phenylbutyl]acetamide
CID 121011594
(E,5Z)-5-hydroxyimino-1,3,5-triphenylpent-2-en-1-one
CID 134868095
ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate
CID 139266120
methyl 5-hydroxyimino-5-phenylpentanoate
CID 85308138
(6Z)-6-hydroxyimino-6-phenylhexanoic acid
CID 121009203
N-[(2Z)-2-hydroxyimino-2-phenylethyl]-N-methylbenzamide
CID 5384608
copper;2-hydroxyimino-2-phenylethanol
CID 88811267
(NZ)-N-(2-chloro-1-phenylethylidene)hydroxylamine
CID 139192653
N-[(Z)-(3,3-dimethyl-1-phenylbutylidene)amino]acetamide
CID 59351039

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide?
The IUPAC name of N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide (CID 134868081) is N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide.
What is the SMILES notation for N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide?
The canonical SMILES for N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide is CC(=O)NC(=S)C/C(=N/O)c1ccccc1.
What is the InChIKey of N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide?
The InChIKey is JNJNCDMIMPLTOZ-RAXLEYEMSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-8(14)12-11(16)7-10(13-15)9-5-3-2-4-6-9/h2-6,15H,7H2,1H3,(H,12,14,16)/b13-10-.
What are the key properties of N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide?
N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide has a molecular weight of 236.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-hydroxyimino-3-phenylpropanethioyl]acetamide is sourced from PubChem (CID 134868081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).