1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea

C19H25N3O3S2 — CID 4274167

IUPAC1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)Nc2cccc(C)c2)c1
InChIInChI=1S/C19H25N3O3S2/c1-5-22(6-2)27(23,24)16-10-11-18(25-4)17(13-16)21-19(26)20-15-9-7-8-14(3)12-15/h7-13H,5-6H2,1-4H3,(H2,20,21,26)
InChIKeyDFRKKXPHBSZWPG-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.84
Rot. Bonds7

About 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea

1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea (PubChem CID 4274167) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea
PubChem CID4274167
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)Nc2cccc(C)c2)c1
InChIInChI=1S/C19H25N3O3S2/c1-5-22(6-2)27(23,24)16-10-11-18(25-4)17(13-16)21-19(26)20-15-9-7-8-14(3)12-15/h7-13H,5-6H2,1-4H3,(H2,20,21,26)
InChIKeyDFRKKXPHBSZWPG-UHFFFAOYSA-N
XLogP3.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea (CID 4274167) is 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea is CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)Nc2cccc(C)c2)c1.
What is the InChIKey of 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea?
The InChIKey is DFRKKXPHBSZWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-5-22(6-2)27(23,24)16-10-11-18(25-4)17(13-16)21-19(26)20-15-9-7-8-14(3)12-15/h7-13H,5-6H2,1-4H3,(H2,20,21,26).
What are the key properties of 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea?
1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea has a molecular weight of 407.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 4274167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).