1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C17H29N3O2S2 — CID 8624419

IUPAC1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCCCCN(CCCC)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H29N3O2S2/c1-5-7-12-20(13-8-6-2)17(23)18-15-10-9-11-16(14-15)24(21,22)19(3)4/h9-11,14H,5-8,12-13H2,1-4H3,(H,18,23)
InChIKeyPQXAHEMKTQGCKE-UHFFFAOYSA-N
MW371.57 g/mol
LogP3.54
Rot. Bonds9

About 1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea

1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 8624419) has the molecular formula C17H29N3O2S2 and a molecular weight of 371.57 g/mol. Its IUPAC name is 1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID8624419
Molecular FormulaC17H29N3O2S2
Molecular Weight371.57 g/mol
Exact Mass371.17
IUPAC Name1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCCCCN(CCCC)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H29N3O2S2/c1-5-7-12-20(13-8-6-2)17(23)18-15-10-9-11-16(14-15)24(21,22)19(3)4/h9-11,14H,5-8,12-13H2,1-4H3,(H,18,23)
InChIKeyPQXAHEMKTQGCKE-UHFFFAOYSA-N
XLogP3.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea
CID 8617303
3-[3-(dimethylsulfamoyl)phenyl]-1,1-bis(prop-2-enyl)thiourea
CID 8624470
1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea
CID 8655058
1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea
CID 8680878
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
1,1-dibutyl-3-phenylthiourea
CID 3101699
1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea
CID 42994753
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
3-(heptylamino)-N,N-dimethylbenzenesulfonamide
CID 43715567
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea
CID 8680921

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 8624419) is 1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea is CCCCN(CCCC)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is PQXAHEMKTQGCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S2/c1-5-7-12-20(13-8-6-2)17(23)18-15-10-9-11-16(14-15)24(21,22)19(3)4/h9-11,14H,5-8,12-13H2,1-4H3,(H,18,23).
What are the key properties of 1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 371.57 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 8624419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).