N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C19H17N5O4S3 — CID 6832228

IUPACN-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3cccs3)cc2)nn1
InChIInChI=1S/C19H17N5O4S3/c1-28-18-11-9-16(22-23-18)24-31(26,27)15-7-4-13(5-8-15)20-19(29)21-17(25)10-6-14-3-2-12-30-14/h2-12H,1H3,(H,22,24)(H2,20,21,25,29)
InChIKeyIPEUGJBDKNLSQK-UHFFFAOYSA-N
MW475.58 g/mol
LogP2.87
Rot. Bonds7

About N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 6832228) has the molecular formula C19H17N5O4S3 and a molecular weight of 475.58 g/mol. Its IUPAC name is N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID6832228
Molecular FormulaC19H17N5O4S3
Molecular Weight475.58 g/mol
Exact Mass475.04
IUPAC NameN-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3cccs3)cc2)nn1
InChIInChI=1S/C19H17N5O4S3/c1-28-18-11-9-16(22-23-18)24-31(26,27)15-7-4-13(5-8-15)20-19(29)21-17(25)10-6-14-3-2-12-30-14/h2-12H,1H3,(H,22,24)(H2,20,21,25,29)
InChIKeyIPEUGJBDKNLSQK-UHFFFAOYSA-N
XLogP2.87
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3097477
3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 6794348
(E)-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6234180
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4934153
N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4924713
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3257983
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide
CID 3385945
(E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 161376252
(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 17171135
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 922874
4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 6410986

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 6832228) is N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3cccs3)cc2)nn1.
What is the InChIKey of N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is IPEUGJBDKNLSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S3/c1-28-18-11-9-16(22-23-18)24-31(26,27)15-7-4-13(5-8-15)20-19(29)21-17(25)10-6-14-3-2-12-30-14/h2-12H,1H3,(H,22,24)(H2,20,21,25,29).
What are the key properties of N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 475.58 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 6832228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).