2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide

C17H22N4O3S3 — CID 19971201

IUPAC2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide
SMILESCNC(=S)NS(=O)(=O)c1cc(CC(=O)NC(C)(C)c2nccs2)ccc1C
InChIInChI=1S/C17H22N4O3S3/c1-11-5-6-12(9-13(11)27(23,24)21-16(25)18-4)10-14(22)20-17(2,3)15-19-7-8-26-15/h5-9H,10H2,1-4H3,(H,20,22)(H2,18,21,25)
InChIKeyTUFMVJANADBHHW-UHFFFAOYSA-N
MW426.59 g/mol
LogP1.83
Rot. Bonds6

About 2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide

2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide (PubChem CID 19971201) has the molecular formula C17H22N4O3S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide
PubChem CID19971201
Molecular FormulaC17H22N4O3S3
Molecular Weight426.59 g/mol
Exact Mass426.09
IUPAC Name2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide
SMILESCNC(=S)NS(=O)(=O)c1cc(CC(=O)NC(C)(C)c2nccs2)ccc1C
InChIInChI=1S/C17H22N4O3S3/c1-11-5-6-12(9-13(11)27(23,24)21-16(25)18-4)10-14(22)20-17(2,3)15-19-7-8-26-15/h5-9H,10H2,1-4H3,(H,20,22)(H2,18,21,25)
InChIKeyTUFMVJANADBHHW-UHFFFAOYSA-N
XLogP1.83
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide?
The IUPAC name of 2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide (CID 19971201) is 2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide is CNC(=S)NS(=O)(=O)c1cc(CC(=O)NC(C)(C)c2nccs2)ccc1C.
What is the InChIKey of 2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide?
The InChIKey is TUFMVJANADBHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S3/c1-11-5-6-12(9-13(11)27(23,24)21-16(25)18-4)10-14(22)20-17(2,3)15-19-7-8-26-15/h5-9H,10H2,1-4H3,(H,20,22)(H2,18,21,25).
What are the key properties of 2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide?
2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide has a molecular weight of 426.59 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide is sourced from PubChem (CID 19971201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).