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

C19H28N4O4S3 — CID 19971063

IUPAC2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide
SMILESCCCOc1ccc(CC(=O)NC(C)(C)N2C=CSC2)cc1S(=O)(=O)NC(=S)NC
InChIInChI=1S/C19H28N4O4S3/c1-5-9-27-15-7-6-14(11-16(15)30(25,26)22-18(28)20-4)12-17(24)21-19(2,3)23-8-10-29-13-23/h6-8,10-11H,5,9,12-13H2,1-4H3,(H,21,24)(H2,20,22,28)
InChIKeyRINWAFBXSOBXAU-UHFFFAOYSA-N
MW472.66 g/mol
LogP2.13
Rot. Bonds9

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

2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide (PubChem CID 19971063) has the molecular formula C19H28N4O4S3 and a molecular weight of 472.66 g/mol. Its IUPAC name is 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide
PubChem CID19971063
Molecular FormulaC19H28N4O4S3
Molecular Weight472.66 g/mol
Exact Mass472.13
IUPAC Name2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide
SMILESCCCOc1ccc(CC(=O)NC(C)(C)N2C=CSC2)cc1S(=O)(=O)NC(=S)NC
InChIInChI=1S/C19H28N4O4S3/c1-5-9-27-15-7-6-14(11-16(15)30(25,26)22-18(28)20-4)12-17(24)21-19(2,3)23-8-10-29-13-23/h6-8,10-11H,5,9,12-13H2,1-4H3,(H,21,24)(H2,20,22,28)
InChIKeyRINWAFBXSOBXAU-UHFFFAOYSA-N
XLogP2.13
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide?
The IUPAC name of 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide (CID 19971063) is 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide is CCCOc1ccc(CC(=O)NC(C)(C)N2C=CSC2)cc1S(=O)(=O)NC(=S)NC.
What is the InChIKey of 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide?
The InChIKey is RINWAFBXSOBXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S3/c1-5-9-27-15-7-6-14(11-16(15)30(25,26)22-18(28)20-4)12-17(24)21-19(2,3)23-8-10-29-13-23/h6-8,10-11H,5,9,12-13H2,1-4H3,(H,21,24)(H2,20,22,28).
What are the key properties of 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide?
2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide has a molecular weight of 472.66 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide is sourced from PubChem (CID 19971063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).