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

C20H21N3O4S2 — CID 6233562

IUPAC(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1
InChIInChI=1S/C20H21N3O4S2/c1-3-14-21-29(25,26)17-11-9-16(10-12-17)22-20(28)23-19(24)13-8-15-6-4-5-7-18(15)27-2/h3-13,21H,1,14H2,2H3,(H2,22,23,24,28)/b13-8+
InChIKeySQGHKTHNHLSIMY-MDWZMJQESA-N
MW431.54 g/mol
LogP2.69
Rot. Bonds8

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

(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 6233562) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID6233562
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1
InChIInChI=1S/C20H21N3O4S2/c1-3-14-21-29(25,26)17-11-9-16(10-12-17)22-20(28)23-19(24)13-8-15-6-4-5-7-18(15)27-2/h3-13,21H,1,14H2,2H3,(H2,22,23,24,28)/b13-8+
InChIKeySQGHKTHNHLSIMY-MDWZMJQESA-N
XLogP2.69
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233561
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4036400
(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
CID 6233109
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 4650029
N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926956
(E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6083648
3-naphthalen-1-yl-N-[4-(prop-2-enylsulfamoyl)phenyl]prop-2-enamide
CID 4929850
2-(2-methoxyphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 4929859
N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 4948781

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide (CID 6233562) is (E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide is C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is SQGHKTHNHLSIMY-MDWZMJQESA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-3-14-21-29(25,26)17-11-9-16(10-12-17)22-20(28)23-19(24)13-8-15-6-4-5-7-18(15)27-2/h3-13,21H,1,14H2,2H3,(H2,22,23,24,28)/b13-8+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 431.54 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6233562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).