1-(dimethylsulfamoyl)-1-phenylthiourea

C9H13N3O2S2 — CID 87439400

IUPAC1-(dimethylsulfamoyl)-1-phenylthiourea
SMILESCN(C)S(=O)(=O)N(C(N)=S)c1ccccc1
InChIInChI=1S/C9H13N3O2S2/c1-11(2)16(13,14)12(9(10)15)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,10,15)
InChIKeyUEWGYEOPVSOTNF-UHFFFAOYSA-N
MW259.36 g/mol
LogP0.54
Rot. Bonds3

About 1-(dimethylsulfamoyl)-1-phenylthiourea

1-(dimethylsulfamoyl)-1-phenylthiourea (PubChem CID 87439400) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-(dimethylsulfamoyl)-1-phenylthiourea.

Molecular Properties

Compound Name1-(dimethylsulfamoyl)-1-phenylthiourea
PubChem CID87439400
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC Name1-(dimethylsulfamoyl)-1-phenylthiourea
SMILESCN(C)S(=O)(=O)N(C(N)=S)c1ccccc1
InChIInChI=1S/C9H13N3O2S2/c1-11(2)16(13,14)12(9(10)15)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,10,15)
InChIKeyUEWGYEOPVSOTNF-UHFFFAOYSA-N
XLogP0.54
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 50.54
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-methylsulfonyl-1-phenylurea
CID 67458693
(2R)-1-[N-(dimethylsulfamoyl)anilino]propan-2-ol
CID 97317746
3-amino-N-methyl-N-phenyl-3-sulfanylidenepropanamide
CID 28942333
ethyl 2-[N-(dimethylsulfamoyl)anilino]acetate
CID 3546283
3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide
CID 62969302
1,1-dichloro-N-(dimethylsulfamoyl)-1-fluoro-N-phenylmethanesulfinamide
CID 141055766
1-methyl-1-(N-methylanilino)urea
CID 154254582
bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea
CID 21412665
4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide
CID 62971224
(N-methylanilino) carbamate
CID 175107700
2-(dimethylsulfamoylamino)benzenecarbothioamide
CID 28788437
N-tert-butyl-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 3963871

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylsulfamoyl)-1-phenylthiourea?
The IUPAC name of 1-(dimethylsulfamoyl)-1-phenylthiourea (CID 87439400) is 1-(dimethylsulfamoyl)-1-phenylthiourea.
What is the SMILES notation for 1-(dimethylsulfamoyl)-1-phenylthiourea?
The canonical SMILES for 1-(dimethylsulfamoyl)-1-phenylthiourea is CN(C)S(=O)(=O)N(C(N)=S)c1ccccc1.
What is the InChIKey of 1-(dimethylsulfamoyl)-1-phenylthiourea?
The InChIKey is UEWGYEOPVSOTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-11(2)16(13,14)12(9(10)15)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,10,15).
What are the key properties of 1-(dimethylsulfamoyl)-1-phenylthiourea?
1-(dimethylsulfamoyl)-1-phenylthiourea has a molecular weight of 259.36 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylsulfamoyl)-1-phenylthiourea is sourced from PubChem (CID 87439400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).