ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate

C20H18ClN5O4S2 — CID 163322765

IUPACethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c1
InChIInChI=1S/C20H18ClN5O4S2/c1-2-30-19(27)13-4-3-5-15(12-13)23-20(31)22-14-6-8-16(9-7-14)32(28,29)26-18-11-10-17(21)24-25-18/h3-12H,2H2,1H3,(H,25,26)(H2,22,23,31)
InChIKeyGXRYIFCZSOANCD-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.92
Rot. Bonds7

About ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate

ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate (PubChem CID 163322765) has the molecular formula C20H18ClN5O4S2 and a molecular weight of 491.98 g/mol. Its IUPAC name is ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate
PubChem CID163322765
Molecular FormulaC20H18ClN5O4S2
Molecular Weight491.98 g/mol
Exact Mass491.05
IUPAC Nameethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c1
InChIInChI=1S/C20H18ClN5O4S2/c1-2-30-19(27)13-4-3-5-15(12-13)23-20(31)22-14-6-8-16(9-7-14)32(28,29)26-18-11-10-17(21)24-25-18/h3-12H,2H2,1H3,(H,25,26)(H2,22,23,31)
InChIKeyGXRYIFCZSOANCD-UHFFFAOYSA-N
XLogP3.92
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
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ethyl 3-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 8823779
ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
CID 17284846
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237665
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642
ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate
CID 19032903
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
CID 8823795
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate (CID 163322765) is ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c1.
What is the InChIKey of ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate?
The InChIKey is GXRYIFCZSOANCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4S2/c1-2-30-19(27)13-4-3-5-15(12-13)23-20(31)22-14-6-8-16(9-7-14)32(28,29)26-18-11-10-17(21)24-25-18/h3-12H,2H2,1H3,(H,25,26)(H2,22,23,31).
What are the key properties of ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate?
ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate has a molecular weight of 491.98 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoate is sourced from PubChem (CID 163322765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).