S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate

C19H24N2O5S2 — CID 56508235

IUPACS-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1OCC
InChIInChI=1S/C19H24N2O5S2/c1-5-25-17-12-11-16(13-18(17)26-6-2)28(23,24)20-14-7-9-15(10-8-14)27-19(22)21(3)4/h7-13,20H,5-6H2,1-4H3
InChIKeyXYAWRJPXEFWIAR-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.06
Rot. Bonds8

About S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate

S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56508235) has the molecular formula C19H24N2O5S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56508235
Molecular FormulaC19H24N2O5S2
Molecular Weight424.54 g/mol
Exact Mass424.11
IUPAC NameS-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1OCC
InChIInChI=1S/C19H24N2O5S2/c1-5-25-17-12-11-16(13-18(17)26-6-2)28(23,24)20-14-7-9-15(10-8-14)27-19(22)21(3)4/h7-13,20H,5-6H2,1-4H3
InChIKeyXYAWRJPXEFWIAR-UHFFFAOYSA-N
XLogP4.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 9056028
3,4-diethoxy-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 27658093
N-[4-(diethylamino)phenyl]-3,4-diethoxybenzenesulfonamide
CID 9030499
3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide
CID 27658180
N-[5-[(3,4-diethoxyphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 24656762
2-ethoxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 56808508
3,4-diethoxy-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 55346054
3,4-diethoxy-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
CID 9030518
1-[3-[(3,4-diethoxyphenyl)sulfonylamino]phenyl]-3-methylurea
CID 36512808
3,4-diethoxy-N-[2-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 17481529
4-[(4-ethoxy-3-fluorophenyl)sulfonylamino]benzamide
CID 110758104
4-(benzenesulfonamido)-N-(3,4-diethoxyphenyl)benzamide
CID 43009389

Frequently Asked Questions

What is the IUPAC name of S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate (CID 56508235) is S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate is CCOc1ccc(S(=O)(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1OCC.
What is the InChIKey of S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is XYAWRJPXEFWIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S2/c1-5-25-17-12-11-16(13-18(17)26-6-2)28(23,24)20-14-7-9-15(10-8-14)27-19(22)21(3)4/h7-13,20H,5-6H2,1-4H3.
What are the key properties of S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 424.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56508235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).