methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate

C12H12N2O3S — CID 108797555

IUPACmethyl 4-oxo-4-(4-thiocyanatoanilino)butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(SC#N)cc1
InChIInChI=1S/C12H12N2O3S/c1-17-12(16)7-6-11(15)14-9-2-4-10(5-3-9)18-8-13/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyKMJGDWSHIWSNCS-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.15
Rot. Bonds5

About methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate

methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate (PubChem CID 108797555) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(4-thiocyanatoanilino)butanoate
PubChem CID108797555
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 4-oxo-4-(4-thiocyanatoanilino)butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(SC#N)cc1
InChIInChI=1S/C12H12N2O3S/c1-17-12(16)7-6-11(15)14-9-2-4-10(5-3-9)18-8-13/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyKMJGDWSHIWSNCS-UHFFFAOYSA-N
XLogP2.15
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
[4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate
CID 17034710
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819
[4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate
CID 108795847
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl 4-oxo-4-(4-sulfamoylanilino)butanoate
CID 721949
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
CID 163595540
[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108866232

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate?
The IUPAC name of methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate (CID 108797555) is methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate?
The canonical SMILES for methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate is COC(=O)CCC(=O)Nc1ccc(SC#N)cc1.
What is the InChIKey of methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate?
The InChIKey is KMJGDWSHIWSNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-12(16)7-6-11(15)14-9-2-4-10(5-3-9)18-8-13/h2-5H,6-7H2,1H3,(H,14,15).
What are the key properties of methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate?
methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate has a molecular weight of 264.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate is sourced from PubChem (CID 108797555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).