1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C15H23N3O2S2 — CID 4831884

IUPAC1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NC2CCCCC2)c1
InChIInChI=1S/C15H23N3O2S2/c1-18(2)22(19,20)14-10-6-9-13(11-14)17-15(21)16-12-7-4-3-5-8-12/h6,9-12H,3-5,7-8H2,1-2H3,(H2,16,17,21)
InChIKeyPKCORTFBEQEALM-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.56
Rot. Bonds4

About 1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea

1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 4831884) has the molecular formula C15H23N3O2S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID4831884
Molecular FormulaC15H23N3O2S2
Molecular Weight341.50 g/mol
Exact Mass341.12
IUPAC Name1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NC2CCCCC2)c1
InChIInChI=1S/C15H23N3O2S2/c1-18(2)22(19,20)14-10-6-9-13(11-14)17-15(21)16-12-7-4-3-5-8-12/h6,9-12H,3-5,7-8H2,1-2H3,(H2,16,17,21)
InChIKeyPKCORTFBEQEALM-UHFFFAOYSA-N
XLogP2.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 4831884) is 1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)NC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is PKCORTFBEQEALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S2/c1-18(2)22(19,20)14-10-6-9-13(11-14)17-15(21)16-12-7-4-3-5-8-12/h6,9-12H,3-5,7-8H2,1-2H3,(H2,16,17,21).
What are the key properties of 1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 341.50 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 4831884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).