1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C19H25N3O2S2 — CID 46800335

IUPAC1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H25N3O2S2/c1-19(2,3)14-9-11-15(12-10-14)20-18(25)21-16-7-6-8-17(13-16)26(23,24)22(4)5/h6-13H,1-5H3,(H2,20,21,25)
InChIKeyXFYMXLYEHKGYGF-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.04
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea

1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 46800335) has the molecular formula C19H25N3O2S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID46800335
Molecular FormulaC19H25N3O2S2
Molecular Weight391.56 g/mol
Exact Mass391.14
IUPAC Name1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H25N3O2S2/c1-19(2,3)14-9-11-15(12-10-14)20-18(25)21-16-7-6-8-17(13-16)26(23,24)22(4)5/h6-13H,1-5H3,(H2,20,21,25)
InChIKeyXFYMXLYEHKGYGF-UHFFFAOYSA-N
XLogP4.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-(dimethylsulfamoyl)benzamide
CID 100625475
1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800265
4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 42993002
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
1-[3-(dimethylsulfamoyl)phenyl]-3-(1H-indazol-6-yl)thiourea
CID 4235162
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
4-tert-butyl-N-[3-[3-(dimethylsulfamoyl)anilino]-3-oxopropyl]benzamide
CID 26654085
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)urea
CID 122150681
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 46800335) is 1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is XFYMXLYEHKGYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S2/c1-19(2,3)14-9-11-15(12-10-14)20-18(25)21-16-7-6-8-17(13-16)26(23,24)22(4)5/h6-13H,1-5H3,(H2,20,21,25).
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 391.56 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 46800335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).