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

C18H24N4O4S2 — CID 19971088

IUPAC2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide
SMILESCNC(=S)NS(=O)(=O)c1cc(CC(=O)NC(C)(C)c2ccc[nH]2)ccc1OC
InChIInChI=1S/C18H24N4O4S2/c1-18(2,15-6-5-9-20-15)21-16(23)11-12-7-8-13(26-4)14(10-12)28(24,25)22-17(27)19-3/h5-10,20H,11H2,1-4H3,(H,21,23)(H2,19,22,27)
InChIKeyQBQRMJDJQLNXNO-UHFFFAOYSA-N
MW424.55 g/mol
LogP1.40
Rot. Bonds7

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

2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide (PubChem CID 19971088) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide
PubChem CID19971088
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC Name2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide
SMILESCNC(=S)NS(=O)(=O)c1cc(CC(=O)NC(C)(C)c2ccc[nH]2)ccc1OC
InChIInChI=1S/C18H24N4O4S2/c1-18(2,15-6-5-9-20-15)21-16(23)11-12-7-8-13(26-4)14(10-12)28(24,25)22-17(27)19-3/h5-10,20H,11H2,1-4H3,(H,21,23)(H2,19,22,27)
InChIKeyQBQRMJDJQLNXNO-UHFFFAOYSA-N
XLogP1.40
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.40
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-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide
CID 19971248
N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide
CID 19971226
2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-3-yl)propan-2-yl]acetamide
CID 19971234
2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 15390628
2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide
CID 19971071
5-tert-butyl-2-methoxy-N-[1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]propan-2-yl]benzamide
CID 18474351
2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(2H-1,3-thiazol-3-yl)propan-2-yl]acetamide
CID 19971063
sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide
CID 23697157
sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride
CID 173125954
2-(3,4-dimethoxyphenyl)-N-(2-phenylpropan-2-yl)acetamide
CID 113091742
5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide
CID 23553792
2-[4-methoxy-3-(methylcarbamoylsulfamoyl)phenyl]-N-(1-thiophen-3-ylethyl)acetamide
CID 19971094

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide?
The IUPAC name of 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide (CID 19971088) is 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide is CNC(=S)NS(=O)(=O)c1cc(CC(=O)NC(C)(C)c2ccc[nH]2)ccc1OC.
What is the InChIKey of 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide?
The InChIKey is QBQRMJDJQLNXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-18(2,15-6-5-9-20-15)21-16(23)11-12-7-8-13(26-4)14(10-12)28(24,25)22-17(27)19-3/h5-10,20H,11H2,1-4H3,(H,21,23)(H2,19,22,27).
What are the key properties of 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide?
2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide has a molecular weight of 424.55 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide is sourced from PubChem (CID 19971088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).