(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

C18H17FN2O2S — CID 920816

IUPAC(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FN2O2S/c1-2-23-16-10-8-15(9-11-16)20-18(24)21-17(22)12-5-13-3-6-14(19)7-4-13/h3-12H,2H2,1H3,(H2,20,21,22,24)/b12-5+
InChIKeyKOGXVIWEECLUKV-LFYBBSHMSA-N
MW344.41 g/mol
LogP3.75
Rot. Bonds5

About (E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 920816) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is (E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID920816
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FN2O2S/c1-2-23-16-10-8-15(9-11-16)20-18(24)21-17(22)12-5-13-3-6-14(19)7-4-13/h3-12H,2H2,1H3,(H2,20,21,22,24)/b12-5+
InChIKeyKOGXVIWEECLUKV-LFYBBSHMSA-N
XLogP3.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.75
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)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)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

(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17227509
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
CID 17227534
4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide
CID 17234577
(E)-3-(4-fluorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 920824
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
(E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide
CID 1119090
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
3-(4-fluorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 4943064
N-(4-fluorophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791684
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
N-(4-ethoxyphenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]benzamide
CID 4941568

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (CID 920816) is (E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is KOGXVIWEECLUKV-LFYBBSHMSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-2-23-16-10-8-15(9-11-16)20-18(24)21-17(22)12-5-13-3-6-14(19)7-4-13/h3-12H,2H2,1H3,(H2,20,21,22,24)/b12-5+.
What are the key properties of (E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 344.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 920816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).