ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate

C16H22N4O3S — CID 15879894

IUPACethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate
SMILESCCOC(=O)/C(C(=S)Nc1ccccc1)=C(/N)NNC(=O)C(C)C
InChIInChI=1S/C16H22N4O3S/c1-4-23-16(22)12(13(17)19-20-14(21)10(2)3)15(24)18-11-8-6-5-7-9-11/h5-10,19H,4,17H2,1-3H3,(H,18,24)(H,20,21)/b13-12-
InChIKeyJXMHBLIYCARDJT-SEYXRHQNSA-N
MW350.44 g/mol
LogP1.44
Rot. Bonds7

About ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate

ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate (PubChem CID 15879894) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate
PubChem CID15879894
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Nameethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate
SMILESCCOC(=O)/C(C(=S)Nc1ccccc1)=C(/N)NNC(=O)C(C)C
InChIInChI=1S/C16H22N4O3S/c1-4-23-16(22)12(13(17)19-20-14(21)10(2)3)15(24)18-11-8-6-5-7-9-11/h5-10,19H,4,17H2,1-3H3,(H,18,24)(H,20,21)/b13-12-
InChIKeyJXMHBLIYCARDJT-SEYXRHQNSA-N
XLogP1.44
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

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CID 135042008
phenylurea;thiourea
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ethyl (2R)-2-[methyl(phenylcarbamoyl)amino]propanoate
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ethyl 3,3-dianilino-2-cyanoprop-2-enoate
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CID 146674628

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate (CID 15879894) is ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate is CCOC(=O)/C(C(=S)Nc1ccccc1)=C(/N)NNC(=O)C(C)C.
What is the InChIKey of ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate?
The InChIKey is JXMHBLIYCARDJT-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-4-23-16(22)12(13(17)19-20-14(21)10(2)3)15(24)18-11-8-6-5-7-9-11/h5-10,19H,4,17H2,1-3H3,(H,18,24)(H,20,21)/b13-12-.
What are the key properties of ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate?
ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate has a molecular weight of 350.44 g/mol, XLogP of 1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate is sourced from PubChem (CID 15879894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).