1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea

C23H25N3O2S2 — CID 53245603

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H25N3O2S2/c1-26(2)30(27,28)21-15-9-14-20(16-21)25-23(29)24-17-22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-16,22H,17H2,1-2H3,(H2,24,25,29)
InChIKeyFQLCLZSKWMVLEF-UHFFFAOYSA-N
MW439.61 g/mol
LogP4.06
Rot. Bonds7

About 1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea (PubChem CID 53245603) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea
PubChem CID53245603
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H25N3O2S2/c1-26(2)30(27,28)21-15-9-14-20(16-21)25-23(29)24-17-22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-16,22H,17H2,1-2H3,(H2,24,25,29)
InChIKeyFQLCLZSKWMVLEF-UHFFFAOYSA-N
XLogP4.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.06
H-Bond Donors ≤ 52
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 1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea (CID 53245603) is 1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)NCC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea?
The InChIKey is FQLCLZSKWMVLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-26(2)30(27,28)21-15-9-14-20(16-21)25-23(29)24-17-22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-16,22H,17H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea has a molecular weight of 439.61 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2,2-diphenylethyl)thiourea is sourced from PubChem (CID 53245603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).