3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea

C15H23N3O2S2 — CID 8617303

IUPAC3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CN(CC)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C15H23N3O2S2/c1-6-18(11-12(2)3)15(21)16-13-8-7-9-14(10-13)22(19,20)17(4)5/h7-10H,2,6,11H2,1,3-5H3,(H,16,21)
InChIKeyQMUHFIRUQUKLCF-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.53
Rot. Bonds6

About 3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea

3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea (PubChem CID 8617303) has the molecular formula C15H23N3O2S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea
PubChem CID8617303
Molecular FormulaC15H23N3O2S2
Molecular Weight341.50 g/mol
Exact Mass341.12
IUPAC Name3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CN(CC)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C15H23N3O2S2/c1-6-18(11-12(2)3)15(21)16-13-8-7-9-14(10-13)22(19,20)17(4)5/h7-10H,2,6,11H2,1,3-5H3,(H,16,21)
InChIKeyQMUHFIRUQUKLCF-UHFFFAOYSA-N
XLogP2.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8624419
3-[3-(dimethylsulfamoyl)phenyl]-1,1-bis(prop-2-enyl)thiourea
CID 8624470
1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea
CID 8680878
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea
CID 42994753
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea
CID 8680921
3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681111
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7765713
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea (CID 8617303) is 3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea is C=C(C)CN(CC)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea?
The InChIKey is QMUHFIRUQUKLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S2/c1-6-18(11-12(2)3)15(21)16-13-8-7-9-14(10-13)22(19,20)17(4)5/h7-10H,2,6,11H2,1,3-5H3,(H,16,21).
What are the key properties of 3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea?
3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea has a molecular weight of 341.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 8617303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).