(E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide

C14H12N2O2S — CID 786702

IUPAC(E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1
InChIInChI=1S/C14H12N2O2S/c17-13(9-8-12-7-4-10-18-12)16-14(19)15-11-5-2-1-3-6-11/h1-10H,(H2,15,16,17,19)/b9-8+
InChIKeyNMSGTJUQMOHMPH-CMDGGOBGSA-N
MW272.33 g/mol
LogP2.81
Rot. Bonds3

About (E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide

(E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide (PubChem CID 786702) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide
PubChem CID786702
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name(E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1
InChIInChI=1S/C14H12N2O2S/c17-13(9-8-12-7-4-10-18-12)16-14(19)15-11-5-2-1-3-6-11/h1-10H,(H2,15,16,17,19)/b9-8+
InChIKeyNMSGTJUQMOHMPH-CMDGGOBGSA-N
XLogP2.81
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Furaldehyde, 4-phenylthiosemicarbazone
CID 5717720
2-(2-Furoyl)-N-phenylhydrazinecarbothioamide
CID 736799
1-Furfuryl-3-phenyl-2-thiourea
CID 689750
5-(2-Furanylmethyl)tetrahydro-1-phenyl-1,3,5-triazine-2(1H)-thione
CID 754478
5-Furan-2-ylmethylene-1-phenyl-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 1559791
(5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 2300529
1-(3-Furan-2-yl-acryloyl)-3-(3-methoxy-phenyl)-thiourea
CID 776928
1-(4-Acetyl-phenyl)-3-(3-furan-2-yl-acryloyl)-thiourea
CID 826520
(E)-3-(furan-2-yl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 835019
3-[3-(3-Furan-2-yl-acryloyl)-thioureido]-benzoic acid
CID 845479
N-(2-ethoxyphenyl)-N'-(2-furoyl)thiourea
CID 1226907
N-(anilinocarbonothioyl)-4-phenoxybutanamide
CID 1572907

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide (CID 786702) is (E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide?
The InChIKey is NMSGTJUQMOHMPH-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H12N2O2S/c17-13(9-8-12-7-4-10-18-12)16-14(19)15-11-5-2-1-3-6-11/h1-10H,(H2,15,16,17,19)/b9-8+.
What are the key properties of (E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide?
(E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide has a molecular weight of 272.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-(phenylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 786702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).