ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate

C11H13ClN2OS — CID 51413538

IUPACethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate
SMILESCCS/C(=N\Nc1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C11H13ClN2OS/c1-3-16-11(8(2)15)14-13-10-6-4-9(12)5-7-10/h4-7,13H,3H2,1-2H3/b14-11-
InChIKeyNSAKMQIQFOYQEG-KAMYIIQDSA-N
MW256.76 g/mol
LogP3.41
Rot. Bonds4

About ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate

ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate (PubChem CID 51413538) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate.

Molecular Properties

Compound Nameethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate
PubChem CID51413538
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Nameethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate
SMILESCCS/C(=N\Nc1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C11H13ClN2OS/c1-3-16-11(8(2)15)14-13-10-6-4-9(12)5-7-10/h4-7,13H,3H2,1-2H3/b14-11-
InChIKeyNSAKMQIQFOYQEG-KAMYIIQDSA-N
XLogP3.41
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)hydrazinylidene]butan-2-one
CID 4562553
N-(4-chlorophenyl)ethanehydrazonoyl chloride
CID 86039764
(3Z)-3-[(4-chlorophenyl)hydrazinylidene]-4-iminopentan-2-one
CID 101027976
(6Z)-6-[(4-chlorophenyl)hydrazinylidene]heptanoic acid
CID 134858389
ethyl 2-bromo-2-[(4-chlorophenyl)hydrazinylidene]acetate
CID 71443533
4-chloro-N-[(E)-1-nitropropylideneamino]aniline
CID 50886820
N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide
CID 10040558
(1Z)-2-(4-chloroanilino)-N-(4-chlorophenyl)-2-oxoethanehydrazonoyl chloride
CID 15626985
(3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one
CID 5466429
4-chloro-N-(4-chlorophenyl)-3,3-dimethyl-2-oxobutanehydrazonoyl chloride
CID 140538752
5-[(Z)-N-(4-chloroanilino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8825843
propan-2-yl (2Z)-2-chloro-2-[(4-chlorophenyl)hydrazinylidene]acetate
CID 76845780

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate?
The IUPAC name of ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate (CID 51413538) is ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate.
What is the SMILES notation for ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate?
The canonical SMILES for ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate is CCS/C(=N\Nc1ccc(Cl)cc1)C(C)=O.
What is the InChIKey of ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate?
The InChIKey is NSAKMQIQFOYQEG-KAMYIIQDSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-3-16-11(8(2)15)14-13-10-6-4-9(12)5-7-10/h4-7,13H,3H2,1-2H3/b14-11-.
What are the key properties of ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate?
ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate has a molecular weight of 256.76 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate is sourced from PubChem (CID 51413538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).