ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate

C11H12N4O3S — CID 134934650

IUPACethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/NNC(N)=S)c1ccco1
InChIInChI=1S/C11H12N4O3S/c1-2-17-10(16)7(6-12)9(14-15-11(13)19)8-4-3-5-18-8/h3-5,14H,2H2,1H3,(H3,13,15,19)/b9-7+
InChIKeyVVWBAMPNDYWSQO-VQHVLOKHSA-N
MW280.31 g/mol
LogP0.42
Rot. Bonds5

About ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate

ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate (PubChem CID 134934650) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate
PubChem CID134934650
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Nameethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/NNC(N)=S)c1ccco1
InChIInChI=1S/C11H12N4O3S/c1-2-17-10(16)7(6-12)9(14-15-11(13)19)8-4-3-5-18-8/h3-5,14H,2H2,1H3,(H3,13,15,19)/b9-7+
InChIKeyVVWBAMPNDYWSQO-VQHVLOKHSA-N
XLogP0.42
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

ethyl (Z)-2-cyano-3-(furan-2-carbonylamino)prop-2-enoate
CID 2942084
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54704706
(Z)-3-amino-2-(furan-2-carbonyl)but-2-enenitrile
CID 11332786
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
ethyl (E)-2-cyano-4-(furan-2-yl)but-2-enoate
CID 14063709
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide
CID 4304523
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate
CID 10863134

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate (CID 134934650) is ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C(/NNC(N)=S)c1ccco1.
What is the InChIKey of ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The InChIKey is VVWBAMPNDYWSQO-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-2-17-10(16)7(6-12)9(14-15-11(13)19)8-4-3-5-18-8/h3-5,14H,2H2,1H3,(H3,13,15,19)/b9-7+.
What are the key properties of ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate?
ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate has a molecular weight of 280.31 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 134934650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).