1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea

C15H21N5O2S2 — CID 3968679

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCCCn2ccnc2)c1
InChIInChI=1S/C15H21N5O2S2/c1-19(2)24(21,22)14-6-3-5-13(11-14)18-15(23)17-7-4-9-20-10-8-16-12-20/h3,5-6,8,10-12H,4,7,9H2,1-2H3,(H2,17,18,23)
InChIKeyHMQMPFZTVSMEBN-UHFFFAOYSA-N
MW367.50 g/mol
LogP1.51
Rot. Bonds7

About 1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 3968679) has the molecular formula C15H21N5O2S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID3968679
Molecular FormulaC15H21N5O2S2
Molecular Weight367.50 g/mol
Exact Mass367.11
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCCCn2ccnc2)c1
InChIInChI=1S/C15H21N5O2S2/c1-19(2)24(21,22)14-6-3-5-13(11-14)18-15(23)17-7-4-9-20-10-8-16-12-20/h3,5-6,8,10-12H,4,7,9H2,1-2H3,(H2,17,18,23)
InChIKeyHMQMPFZTVSMEBN-UHFFFAOYSA-N
XLogP1.51
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea (CID 3968679) is 1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)NCCCn2ccnc2)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is HMQMPFZTVSMEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S2/c1-19(2)24(21,22)14-6-3-5-13(11-14)18-15(23)17-7-4-9-20-10-8-16-12-20/h3,5-6,8,10-12H,4,7,9H2,1-2H3,(H2,17,18,23).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 367.50 g/mol, XLogP of 1.51, 7 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-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 3968679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).