1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea

C23H25N3O2S2 — CID 42994753

IUPAC1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea
SMILESCN(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25N3O2S2/c1-25(2)30(27,28)21-16-10-15-20(17-21)24-23(29)26(3)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-17,22H,1-3H3,(H,24,29)
InChIKeyHEOFMVHQMCXAGR-UHFFFAOYSA-N
MW439.61 g/mol
LogP4.36
Rot. Bonds6

About 1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea

1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea (PubChem CID 42994753) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea.

Molecular Properties

Compound Name1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea
PubChem CID42994753
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Name1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea
SMILESCN(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25N3O2S2/c1-25(2)30(27,28)21-16-10-15-20(17-21)24-23(29)26(3)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-17,22H,1-3H3,(H,24,29)
InChIKeyHEOFMVHQMCXAGR-UHFFFAOYSA-N
XLogP4.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8624419
3-[3-(dimethylsulfamoyl)phenyl]-1,1-bis(prop-2-enyl)thiourea
CID 8624470
1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)urea
CID 52592042
1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8656008
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea
CID 8617303
1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea
CID 8680878
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800265
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea?
The IUPAC name of 1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea (CID 42994753) is 1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea.
What is the SMILES notation for 1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea?
The canonical SMILES for 1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea is CN(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea?
The InChIKey is HEOFMVHQMCXAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-25(2)30(27,28)21-16-10-15-20(17-21)24-23(29)26(3)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-17,22H,1-3H3,(H,24,29).
What are the key properties of 1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea?
1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea has a molecular weight of 439.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea is sourced from PubChem (CID 42994753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).