methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate

C12H11N3O2S — CID 3004734

IUPACmethyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/NC(=S)Nc1ccccc1
InChIInChI=1S/C12H11N3O2S/c1-17-11(16)9(7-13)8-14-12(18)15-10-5-3-2-4-6-10/h2-6,8H,1H3,(H2,14,15,18)/b9-8+
InChIKeyUZBKALPABRYUON-CMDGGOBGSA-N
MW261.31 g/mol
LogP1.55
Rot. Bonds3

About methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate

methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate (PubChem CID 3004734) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate
PubChem CID3004734
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Namemethyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/NC(=S)Nc1ccccc1
InChIInChI=1S/C12H11N3O2S/c1-17-11(16)9(7-13)8-14-12(18)15-10-5-3-2-4-6-10/h2-6,8H,1H3,(H2,14,15,18)/b9-8+
InChIKeyUZBKALPABRYUON-CMDGGOBGSA-N
XLogP1.55
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
CID 17138360
methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate
CID 17138355
methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 28640024
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate
CID 19629016
methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate
CID 23013473
(Z)-2-cyano-3-(dimethylamino)-N-phenylprop-2-enamide
CID 22301644
methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate
CID 17222770

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate (CID 3004734) is methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate is COC(=O)/C(C#N)=C/NC(=S)Nc1ccccc1.
What is the InChIKey of methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate?
The InChIKey is UZBKALPABRYUON-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-17-11(16)9(7-13)8-14-12(18)15-10-5-3-2-4-6-10/h2-6,8H,1H3,(H2,14,15,18)/b9-8+.
What are the key properties of methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate?
methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate has a molecular weight of 261.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate is sourced from PubChem (CID 3004734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).