3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea

C18H23N3O2S2 — CID 3510249

IUPAC3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea
SMILESCC(C)N(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIInChI=1S/C18H23N3O2S2/c1-14(2)21(16-10-6-5-7-11-16)18(24)19-15-9-8-12-17(13-15)25(22,23)20(3)4/h5-14H,1-4H3,(H,19,24)
InChIKeyCOLFUQXCTZSQQW-UHFFFAOYSA-N
MW377.54 g/mol
LogP3.55
Rot. Bonds5

About 3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea

3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea (PubChem CID 3510249) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea
PubChem CID3510249
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea
SMILESCC(C)N(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIInChI=1S/C18H23N3O2S2/c1-14(2)21(16-10-6-5-7-11-16)18(24)19-15-9-8-12-17(13-15)25(22,23)20(3)4/h5-14H,1-4H3,(H,19,24)
InChIKeyCOLFUQXCTZSQQW-UHFFFAOYSA-N
XLogP3.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea?
The IUPAC name of 3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea (CID 3510249) is 3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea.
What is the SMILES notation for 3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea?
The canonical SMILES for 3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea is CC(C)N(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1.
What is the InChIKey of 3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea?
The InChIKey is COLFUQXCTZSQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-14(2)21(16-10-6-5-7-11-16)18(24)19-15-9-8-12-17(13-15)25(22,23)20(3)4/h5-14H,1-4H3,(H,19,24).
What are the key properties of 3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea?
3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea has a molecular weight of 377.54 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea is sourced from PubChem (CID 3510249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).