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

C18H18FN3O3S2 — CID 1284374

IUPAC(E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FN3O3S2/c1-22(2)27(24,25)16-10-8-15(9-11-16)20-18(26)21-17(23)12-5-13-3-6-14(19)7-4-13/h3-12H,1-2H3,(H2,20,21,23,26)/b12-5+
InChIKeyPFIJJMUSTUTOIT-LFYBBSHMSA-N
MW407.49 g/mol
LogP2.60
Rot. Bonds5

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

(E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 1284374) has the molecular formula C18H18FN3O3S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is (E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID1284374
Molecular FormulaC18H18FN3O3S2
Molecular Weight407.49 g/mol
Exact Mass407.08
IUPAC Name(E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FN3O3S2/c1-22(2)27(24,25)16-10-8-15(9-11-16)20-18(26)21-17(23)12-5-13-3-6-14(19)7-4-13/h3-12H,1-2H3,(H2,20,21,23,26)/b12-5+
InChIKeyPFIJJMUSTUTOIT-LFYBBSHMSA-N
XLogP2.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(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
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 4778490
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1314257
(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
N-[4-(dimethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3316575
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(4-ethylphenyl)prop-2-enamide
CID 9328746
(E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195645
3-(3,4-dimethoxyphenyl)-N-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 1179409

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (CID 1284374) is (E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is PFIJJMUSTUTOIT-LFYBBSHMSA-N. The full InChI is InChI=1S/C18H18FN3O3S2/c1-22(2)27(24,25)16-10-8-15(9-11-16)20-18(26)21-17(23)12-5-13-3-6-14(19)7-4-13/h3-12H,1-2H3,(H2,20,21,23,26)/b12-5+.
What are the key properties of (E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 407.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 1284374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).