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

C16H12FIN2OS — CID 1119090

IUPAC(E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccc(I)cc1
InChIInChI=1S/C16H12FIN2OS/c17-12-4-1-11(2-5-12)3-10-15(21)20-16(22)19-14-8-6-13(18)7-9-14/h1-10H,(H2,19,20,21,22)/b10-3+
InChIKeyQHSVCHXOAWXNTL-XCVCLJGOSA-N
MW426.25 g/mol
LogP3.96
Rot. Bonds3

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

(E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide (PubChem CID 1119090) has the molecular formula C16H12FIN2OS and a molecular weight of 426.25 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide
PubChem CID1119090
Molecular FormulaC16H12FIN2OS
Molecular Weight426.25 g/mol
Exact Mass425.97
IUPAC Name(E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccc(I)cc1
InChIInChI=1S/C16H12FIN2OS/c17-12-4-1-11(2-5-12)3-10-15(21)20-16(22)19-14-8-6-13(18)7-9-14/h1-10H,(H2,19,20,21,22)/b10-3+
InChIKeyQHSVCHXOAWXNTL-XCVCLJGOSA-N
XLogP3.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]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-fluorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 920824
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920816
(E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1284374
1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9469163
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4942159
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide (CID 1119090) is (E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccc(I)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is QHSVCHXOAWXNTL-XCVCLJGOSA-N. The full InChI is InChI=1S/C16H12FIN2OS/c17-12-4-1-11(2-5-12)3-10-15(21)20-16(22)19-14-8-6-13(18)7-9-14/h1-10H,(H2,19,20,21,22)/b10-3+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 426.25 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 1119090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).