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

C22H18FN3OS — CID 6308023

IUPAC(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C22H18FN3OS/c23-17-9-6-16(7-10-17)8-15-21(27)26-22(28)25-20-13-11-19(12-14-20)24-18-4-2-1-3-5-18/h1-15,24H,(H2,25,26,27,28)/b15-8+
InChIKeyBOPZOCBTUZPYGB-OVCLIPMQSA-N
MW391.47 g/mol
LogP5.10
Rot. Bonds5

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

(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 6308023) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID6308023
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC Name(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C22H18FN3OS/c23-17-9-6-16(7-10-17)8-15-21(27)26-22(28)25-20-13-11-19(12-14-20)24-18-4-2-1-3-5-18/h1-15,24H,(H2,25,26,27,28)/b15-8+
InChIKeyBOPZOCBTUZPYGB-OVCLIPMQSA-N
XLogP5.10
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4942159
(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)-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
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 54788707
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920816
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
(E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1284374

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (CID 6308023) is (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is BOPZOCBTUZPYGB-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H18FN3OS/c23-17-9-6-16(7-10-17)8-15-21(27)26-22(28)25-20-13-11-19(12-14-20)24-18-4-2-1-3-5-18/h1-15,24H,(H2,25,26,27,28)/b15-8+.
What are the key properties of (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 391.47 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 6308023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).