methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate

C15H20N2O2S — CID 135042008

IUPACmethyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate
SMILESCCCN/C(C)=C(\C(=O)OC)C(=S)Nc1ccccc1
InChIInChI=1S/C15H20N2O2S/c1-4-10-16-11(2)13(15(18)19-3)14(20)17-12-8-6-5-7-9-12/h5-9,16H,4,10H2,1-3H3,(H,17,20)/b13-11-
InChIKeyLQQJUIAOJQWHAB-QBFSEMIESA-N
MW292.40 g/mol
LogP2.87
Rot. Bonds6

About methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate

methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate (PubChem CID 135042008) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate
PubChem CID135042008
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Namemethyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate
SMILESCCCN/C(C)=C(\C(=O)OC)C(=S)Nc1ccccc1
InChIInChI=1S/C15H20N2O2S/c1-4-10-16-11(2)13(15(18)19-3)14(20)17-12-8-6-5-7-9-12/h5-9,16H,4,10H2,1-3H3,(H,17,20)/b13-11-
InChIKeyLQQJUIAOJQWHAB-QBFSEMIESA-N
XLogP2.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-3-amino-3-[2-(2-methylpropanoyl)hydrazinyl]-2-(phenylcarbamothioyl)prop-2-enoate
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2-(diethylamino)-N-phenyl-2-sulfanylideneacetamide
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1-(3-acetylphenyl)-3-propylthiourea
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1-ethyl-3-phenylurea;N-ethylpropan-1-amine
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2-anilino-N-[2-oxo-2-(propylamino)ethyl]acetamide;hydrochloride
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1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
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N-butyl-N'-phenyloxamide
CID 2290889
ethyl (E)-3-anilino-2-chlorobut-2-enoate
CID 11345456

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate?
The IUPAC name of methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate (CID 135042008) is methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate.
What is the SMILES notation for methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate?
The canonical SMILES for methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate is CCCN/C(C)=C(\C(=O)OC)C(=S)Nc1ccccc1.
What is the InChIKey of methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate?
The InChIKey is LQQJUIAOJQWHAB-QBFSEMIESA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-4-10-16-11(2)13(15(18)19-3)14(20)17-12-8-6-5-7-9-12/h5-9,16H,4,10H2,1-3H3,(H,17,20)/b13-11-.
What are the key properties of methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate?
methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate has a molecular weight of 292.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate is sourced from PubChem (CID 135042008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).