N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

C23H23N3O4S2 — CID 4636066

IUPACN-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1
InChIInChI=1S/C23H23N3O4S2/c1-17-8-11-20(30-17)12-15-22(27)25-23(31)24-19-9-13-21(14-10-19)32(28,29)26(2)16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H2,24,25,27,31)
InChIKeyXVHPIWVVYXLBMG-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.94
Rot. Bonds7

About N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 4636066) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID4636066
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC NameN-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1
InChIInChI=1S/C23H23N3O4S2/c1-17-8-11-20(30-17)12-15-22(27)25-23(31)24-19-9-13-21(14-10-19)32(28,29)26(2)16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H2,24,25,27,31)
InChIKeyXVHPIWVVYXLBMG-UHFFFAOYSA-N
XLogP3.94
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171532
(E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195645
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171188
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 1259482
(E)-N-[(4-fluorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922712
(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 6171405
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634495
(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171404
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 4636128
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 4778490
(E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6171535
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956802

Frequently Asked Questions

What is the IUPAC name of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 4636066) is N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1.
What is the InChIKey of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is XVHPIWVVYXLBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-17-8-11-20(30-17)12-15-22(27)25-23(31)24-19-9-13-21(14-10-19)32(28,29)26(2)16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H2,24,25,27,31).
What are the key properties of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 469.59 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 4636066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).