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

C20H28N4O4S2 — CID 19971248

IUPAC2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide
SMILESCCCOc1ccc(CC(=O)NC(C)(C)c2ccc[nH]2)cc1S(=O)(=O)NC(=S)NC
InChIInChI=1S/C20H28N4O4S2/c1-5-11-28-15-9-8-14(12-16(15)30(26,27)24-19(29)21-4)13-18(25)23-20(2,3)17-7-6-10-22-17/h6-10,12,22H,5,11,13H2,1-4H3,(H,23,25)(H2,21,24,29)
InChIKeyMRBQPDDIYQSGBP-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.18
Rot. Bonds9

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

2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide (PubChem CID 19971248) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide
PubChem CID19971248
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC Name2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide
SMILESCCCOc1ccc(CC(=O)NC(C)(C)c2ccc[nH]2)cc1S(=O)(=O)NC(=S)NC
InChIInChI=1S/C20H28N4O4S2/c1-5-11-28-15-9-8-14(12-16(15)30(26,27)24-19(29)21-4)13-18(25)23-20(2,3)17-7-6-10-22-17/h6-10,12,22H,5,11,13H2,1-4H3,(H,23,25)(H2,21,24,29)
InChIKeyMRBQPDDIYQSGBP-UHFFFAOYSA-N
XLogP2.18
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide
CID 19971088
2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-3-yl)propan-2-yl]acetamide
CID 19971234
2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide
CID 19971063
2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide
CID 19971071
2-[3-(methylcarbamoylsulfamoyl)-4-methylsulfanylphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide
CID 19971102
N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide
CID 19971226
2-[4-ethoxy-3-(methylcarbamoylsulfamoyl)phenyl]-N-[2-(furan-3-yl)propan-2-yl]acetamide
CID 19971142
2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 15390628
3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide
CID 71063585
5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide
CID 23553792
5-tert-butyl-2-methoxy-N-[1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]propan-2-yl]benzamide
CID 18474351
sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide
CID 23697157

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide?
The IUPAC name of 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide (CID 19971248) is 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide is CCCOc1ccc(CC(=O)NC(C)(C)c2ccc[nH]2)cc1S(=O)(=O)NC(=S)NC.
What is the InChIKey of 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide?
The InChIKey is MRBQPDDIYQSGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-5-11-28-15-9-8-14(12-16(15)30(26,27)24-19(29)21-4)13-18(25)23-20(2,3)17-7-6-10-22-17/h6-10,12,22H,5,11,13H2,1-4H3,(H,23,25)(H2,21,24,29).
What are the key properties of 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide?
2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide has a molecular weight of 452.60 g/mol, XLogP of 2.18, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide is sourced from PubChem (CID 19971248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).