(E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide

C19H18ClN3O3S2 — CID 6233561

IUPAC(E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C19H18ClN3O3S2/c1-2-13-21-28(25,26)16-10-8-15(9-11-16)22-19(27)23-18(24)12-7-14-5-3-4-6-17(14)20/h2-12,21H,1,13H2,(H2,22,23,24,27)/b12-7+
InChIKeyUBYPBYJRSHWUKF-KPKJPENVSA-N
MW435.96 g/mol
LogP3.33
Rot. Bonds7

About (E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 6233561) has the molecular formula C19H18ClN3O3S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID6233561
Molecular FormulaC19H18ClN3O3S2
Molecular Weight435.96 g/mol
Exact Mass435.05
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C19H18ClN3O3S2/c1-2-13-21-28(25,26)16-10-8-15(9-11-16)22-19(27)23-18(24)12-7-14-5-3-4-6-17(14)20/h2-12,21H,1,13H2,(H2,22,23,24,27)/b12-7+
InChIKeyUBYPBYJRSHWUKF-KPKJPENVSA-N
XLogP3.33
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233562
(E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6297348
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508069
(E)-3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6133641
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
3-naphthalen-1-yl-N-[4-(prop-2-enylsulfamoyl)phenyl]prop-2-enamide
CID 4929850
(E)-3-(2-chlorophenyl)-N-[4-(propylsulfamoyl)phenyl]prop-2-enamide
CID 6233954
(E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 54783037
2-chloro-N-[4-(prop-2-enylsulfamoyl)phenyl]benzamide
CID 2989337

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide (CID 6233561) is (E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide is C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is UBYPBYJRSHWUKF-KPKJPENVSA-N. The full InChI is InChI=1S/C19H18ClN3O3S2/c1-2-13-21-28(25,26)16-10-8-15(9-11-16)22-19(27)23-18(24)12-7-14-5-3-4-6-17(14)20/h2-12,21H,1,13H2,(H2,22,23,24,27)/b12-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 435.96 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6233561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).