methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate

C12H15N3O3S — CID 90036691

IUPACmethyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate
SMILESCOC(=O)C(=O)NN(CCc1ccccc1)C(N)=S
InChIInChI=1S/C12H15N3O3S/c1-18-11(17)10(16)14-15(12(13)19)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,13,19)(H,14,16)
InChIKeyXKIOAUXZUVHBHE-UHFFFAOYSA-N
MW281.34 g/mol
LogP-0.02
Rot. Bonds3

About methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate

methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate (PubChem CID 90036691) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate
PubChem CID90036691
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Namemethyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate
SMILESCOC(=O)C(=O)NN(CCc1ccccc1)C(N)=S
InChIInChI=1S/C12H15N3O3S/c1-18-11(17)10(16)14-15(12(13)19)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,13,19)(H,14,16)
InChIKeyXKIOAUXZUVHBHE-UHFFFAOYSA-N
XLogP-0.02
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

methyl 2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 62011888
1-hydroxy-1-(2-phenylethyl)urea
CID 10241398
methyl 2-amino-2-methyl-4-[methyl(2-phenylethyl)amino]butanoate
CID 65485948
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
(benzylamino)-(2-phenylethyl)carbamic acid
CID 151569328
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]butanoate
CID 79414965
3-amino-N,2,2-trimethyl-N-(2-phenylethyl)-3-sulfanylidenepropanamide
CID 65487462
3-carbamoyl-1-methyl-1-(2-phenylethyl)urea
CID 23220
methyl 2-(ethylamino)-3-[methyl(2-phenylethyl)amino]propanoate
CID 65487284
3-[4-methoxy-N-(2-phenylethyl)anilino]propanamide
CID 16576333
2-[methyl(2-phenylethyl)amino]propanamide
CID 47280413
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate (CID 90036691) is methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate is COC(=O)C(=O)NN(CCc1ccccc1)C(N)=S.
What is the InChIKey of methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate?
The InChIKey is XKIOAUXZUVHBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-18-11(17)10(16)14-15(12(13)19)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,13,19)(H,14,16).
What are the key properties of methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate?
methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate has a molecular weight of 281.34 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate is sourced from PubChem (CID 90036691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).