1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea

C18H22FN3O2S2 — CID 8561554

IUPAC1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc(S(=O)(=O)N(C)C)cc(C)c2C)cc1F
InChIInChI=1S/C18H22FN3O2S2/c1-11-6-7-14(9-16(11)19)20-18(25)21-17-10-15(8-12(2)13(17)3)26(23,24)22(4)5/h6-10H,1-5H3,(H2,20,21,25)
InChIKeyPLUUGUORUQXCGC-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.81
Rot. Bonds4

About 1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea

1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea (PubChem CID 8561554) has the molecular formula C18H22FN3O2S2 and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea
PubChem CID8561554
Molecular FormulaC18H22FN3O2S2
Molecular Weight395.53 g/mol
Exact Mass395.11
IUPAC Name1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc(S(=O)(=O)N(C)C)cc(C)c2C)cc1F
InChIInChI=1S/C18H22FN3O2S2/c1-11-6-7-14(9-16(11)19)20-18(25)21-17-10-15(8-12(2)13(17)3)26(23,24)22(4)5/h6-10H,1-5H3,(H2,20,21,25)
InChIKeyPLUUGUORUQXCGC-UHFFFAOYSA-N
XLogP3.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.81
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

N-(3,4-dimethylphenyl)-2-[5-(dimethylsulfamoyl)-2,3-dimethylanilino]acetamide
CID 38255563
1-(3-fluoro-4-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 53489176
2-[5-(dimethylsulfamoyl)-2,3-dimethylanilino]-N-(3-fluorophenyl)acetamide
CID 38255919
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3,5-dimethylbenzamide
CID 27832740
1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800340
3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide
CID 78838834
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea
CID 5217438
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(2-methylpropanoylamino)benzamide
CID 39098073
1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 24501806
1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea
CID 5010403
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The IUPAC name of 1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea (CID 8561554) is 1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The canonical SMILES for 1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2cc(S(=O)(=O)N(C)C)cc(C)c2C)cc1F.
What is the InChIKey of 1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The InChIKey is PLUUGUORUQXCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S2/c1-11-6-7-14(9-16(11)19)20-18(25)21-17-10-15(8-12(2)13(17)3)26(23,24)22(4)5/h6-10H,1-5H3,(H2,20,21,25).
What are the key properties of 1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea?
1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea has a molecular weight of 395.53 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(3-fluoro-4-methylphenyl)thiourea is sourced from PubChem (CID 8561554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).