(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C19H20N4O6S2 — CID 2255880

IUPAC(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(N)=O)cc2)cc1OC
InChIInChI=1S/C19H20N4O6S2/c1-28-15-9-3-12(11-16(15)29-2)4-10-17(24)22-19(30)21-13-5-7-14(8-6-13)31(26,27)23-18(20)25/h3-11H,1-2H3,(H3,20,23,25)(H2,21,22,24,30)/b10-4-
InChIKeyDWBYAGPXONCJQB-WMZJFQQLSA-N
MW464.53 g/mol
LogP1.59
Rot. Bonds7

About (Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 2255880) has the molecular formula C19H20N4O6S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID2255880
Molecular FormulaC19H20N4O6S2
Molecular Weight464.53 g/mol
Exact Mass464.08
IUPAC Name(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(N)=O)cc2)cc1OC
InChIInChI=1S/C19H20N4O6S2/c1-28-15-9-3-12(11-16(15)29-2)4-10-17(24)22-19(30)21-13-5-7-14(8-6-13)31(26,27)23-18(20)25/h3-11H,1-2H3,(H3,20,23,25)(H2,21,22,24,30)/b10-4-
InChIKeyDWBYAGPXONCJQB-WMZJFQQLSA-N
XLogP1.59
TPSA148.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 4659269
3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 4659267
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
3-(3,4-dimethoxyphenyl)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 3095035
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609
3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 5231124
(E)-3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6308594
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231501

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 2255880) is (Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C\C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(N)=O)cc2)cc1OC.
What is the InChIKey of (Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is DWBYAGPXONCJQB-WMZJFQQLSA-N. The full InChI is InChI=1S/C19H20N4O6S2/c1-28-15-9-3-12(11-16(15)29-2)4-10-17(24)22-19(30)21-13-5-7-14(8-6-13)31(26,27)23-18(20)25/h3-11H,1-2H3,(H3,20,23,25)(H2,21,22,24,30)/b10-4-.
What are the key properties of (Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 464.53 g/mol, XLogP of 1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2255880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).