1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea

C17H28N4O3S2 — CID 8684485

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCC(C)(C)N2CCOCC2)c1
InChIInChI=1S/C17H28N4O3S2/c1-17(2,21-8-10-24-11-9-21)13-18-16(25)19-14-6-5-7-15(12-14)26(22,23)20(3)4/h5-7,12H,8-11,13H2,1-4H3,(H2,18,19,25)
InChIKeyNONQXWVSHSNHQF-UHFFFAOYSA-N
MW400.57 g/mol
LogP1.33
Rot. Bonds6

About 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea (PubChem CID 8684485) has the molecular formula C17H28N4O3S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
PubChem CID8684485
Molecular FormulaC17H28N4O3S2
Molecular Weight400.57 g/mol
Exact Mass400.16
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCC(C)(C)N2CCOCC2)c1
InChIInChI=1S/C17H28N4O3S2/c1-17(2,21-8-10-24-11-9-21)13-18-16(25)19-14-6-5-7-15(12-14)26(22,23)20(3)4/h5-7,12H,8-11,13H2,1-4H3,(H2,18,19,25)
InChIKeyNONQXWVSHSNHQF-UHFFFAOYSA-N
XLogP1.33
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 43039662
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8660227
2-[[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354482
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
N-(2-methyl-2-morpholin-4-ylpropyl)-3-methylsulfonylbenzamide
CID 51163346
1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680401
1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680404
1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8656008

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea (CID 8684485) is 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)NCC(C)(C)N2CCOCC2)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
The InChIKey is NONQXWVSHSNHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S2/c1-17(2,21-8-10-24-11-9-21)13-18-16(25)19-14-6-5-7-15(12-14)26(22,23)20(3)4/h5-7,12H,8-11,13H2,1-4H3,(H2,18,19,25).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea has a molecular weight of 400.57 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 8684485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).