N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide

C18H23N3O5S2 — CID 19971226

IUPACN-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide
SMILESCNC(=S)NS(=O)(=O)c1cc(CC(=O)NC(C)(C)c2ccco2)ccc1OC
InChIInChI=1S/C18H23N3O5S2/c1-18(2,15-6-5-9-26-15)20-16(22)11-12-7-8-13(25-4)14(10-12)28(23,24)21-17(27)19-3/h5-10H,11H2,1-4H3,(H,20,22)(H2,19,21,27)
InChIKeyMQHQVVACFKLKIM-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.66
Rot. Bonds7

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

N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide (PubChem CID 19971226) has the molecular formula C18H23N3O5S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide
PubChem CID19971226
Molecular FormulaC18H23N3O5S2
Molecular Weight425.53 g/mol
Exact Mass425.11
IUPAC NameN-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide
SMILESCNC(=S)NS(=O)(=O)c1cc(CC(=O)NC(C)(C)c2ccco2)ccc1OC
InChIInChI=1S/C18H23N3O5S2/c1-18(2,15-6-5-9-26-15)20-16(22)11-12-7-8-13(25-4)14(10-12)28(23,24)21-17(27)19-3/h5-10H,11H2,1-4H3,(H,20,22)(H2,19,21,27)
InChIKeyMQHQVVACFKLKIM-UHFFFAOYSA-N
XLogP1.66
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.66
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 N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide?
The IUPAC name of N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide (CID 19971226) is N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide?
The canonical SMILES for N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide is CNC(=S)NS(=O)(=O)c1cc(CC(=O)NC(C)(C)c2ccco2)ccc1OC.
What is the InChIKey of N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide?
The InChIKey is MQHQVVACFKLKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S2/c1-18(2,15-6-5-9-26-15)20-16(22)11-12-7-8-13(25-4)14(10-12)28(23,24)21-17(27)19-3/h5-10H,11H2,1-4H3,(H,20,22)(H2,19,21,27).
What are the key properties of N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide?
N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 19971226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).