1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea

C13H21N3O2S2 — CID 8626970

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C13H21N3O2S2/c1-10(2)9-14-13(19)15-11-6-5-7-12(8-11)20(17,18)16(3)4/h5-8,10H,9H2,1-4H3,(H2,14,15,19)
InChIKeyGIIOZBSLMFFQHN-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.88
Rot. Bonds5

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

1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea (PubChem CID 8626970) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
PubChem CID8626970
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C13H21N3O2S2/c1-10(2)9-14-13(19)15-11-6-5-7-12(8-11)20(17,18)16(3)4/h5-8,10H,9H2,1-4H3,(H2,14,15,19)
InChIKeyGIIOZBSLMFFQHN-UHFFFAOYSA-N
XLogP1.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8656008
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
[(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 8683336
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7765713
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
1-[3-(dimethylsulfamoyl)phenyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
CID 8658083
1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea
CID 8655058
1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
CID 9215710

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea (CID 8626970) is 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea?
The InChIKey is GIIOZBSLMFFQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-10(2)9-14-13(19)15-11-6-5-7-12(8-11)20(17,18)16(3)4/h5-8,10H,9H2,1-4H3,(H2,14,15,19).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea has a molecular weight of 315.46 g/mol, XLogP of 1.88, 5 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-methylpropyl)thiourea is sourced from PubChem (CID 8626970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).