(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid

C10H11N3O4S — CID 2140288

IUPAC(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NNC(=S)NCc1ccco1
InChIInChI=1S/C10H11N3O4S/c14-8(3-4-9(15)16)12-13-10(18)11-6-7-2-1-5-17-7/h1-5H,6H2,(H,12,14)(H,15,16)(H2,11,13,18)/b4-3+
InChIKeyMLKGSQRCJNGEGI-ONEGZZNKSA-N
MW269.28 g/mol
LogP-0.08
Rot. Bonds4

About (E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid

(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid (PubChem CID 2140288) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is (E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid
PubChem CID2140288
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NNC(=S)NCc1ccco1
InChIInChI=1S/C10H11N3O4S/c14-8(3-4-9(15)16)12-13-10(18)11-6-7-2-1-5-17-7/h1-5H,6H2,(H,12,14)(H,15,16)(H2,11,13,18)/b4-3+
InChIKeyMLKGSQRCJNGEGI-ONEGZZNKSA-N
XLogP-0.08
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-(furan-2-ylmethyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 4028444
1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
CID 8728966
(E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17199887
4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 54954888
N-(furan-2-ylmethylcarbamothioyl)furan-2-carboxamide
CID 702076
1-cyclopentyl-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8789325
1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea
CID 2209096
1-(furan-2-ylmethyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619132
1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8618168
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8654220
N-(furan-2-ylmethylcarbamothioyl)-2,2-dimethylpropanamide
CID 17100622
1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 8786927

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid (CID 2140288) is (E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NNC(=S)NCc1ccco1.
What is the InChIKey of (E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid?
The InChIKey is MLKGSQRCJNGEGI-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H11N3O4S/c14-8(3-4-9(15)16)12-13-10(18)11-6-7-2-1-5-17-7/h1-5H,6H2,(H,12,14)(H,15,16)(H2,11,13,18)/b4-3+.
What are the key properties of (E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid?
(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid has a molecular weight of 269.28 g/mol, XLogP of -0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2140288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).