3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea

C17H28N4O2S2 — CID 4045019

IUPAC3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N(C)C1CCN(C)CC1
InChIInChI=1S/C17H28N4O2S2/c1-13-6-7-15(25(22,23)19(2)3)12-16(13)18-17(24)21(5)14-8-10-20(4)11-9-14/h6-7,12,14H,8-11H2,1-5H3,(H,18,24)
InChIKeyKYPLMUHGOJZOKW-UHFFFAOYSA-N
MW384.57 g/mol
LogP1.97
Rot. Bonds4

About 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea

3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 4045019) has the molecular formula C17H28N4O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID4045019
Molecular FormulaC17H28N4O2S2
Molecular Weight384.57 g/mol
Exact Mass384.17
IUPAC Name3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N(C)C1CCN(C)CC1
InChIInChI=1S/C17H28N4O2S2/c1-13-6-7-15(25(22,23)19(2)3)12-16(13)18-17(24)21(5)14-8-10-20(4)11-9-14/h6-7,12,14H,8-11H2,1-5H3,(H,18,24)
InChIKeyKYPLMUHGOJZOKW-UHFFFAOYSA-N
XLogP1.97
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea (CID 4045019) is 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N(C)C1CCN(C)CC1.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is KYPLMUHGOJZOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S2/c1-13-6-7-15(25(22,23)19(2)3)12-16(13)18-17(24)21(5)14-8-10-20(4)11-9-14/h6-7,12,14H,8-11H2,1-5H3,(H,18,24).
What are the key properties of 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 384.57 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 4045019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).