1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea

C18H22FN3O2S2 — CID 5010403

IUPAC1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=S)Nc2ccccc2F)ccc1C
InChIInChI=1S/C18H22FN3O2S2/c1-4-22(5-2)26(23,24)17-12-14(11-10-13(17)3)20-18(25)21-16-9-7-6-8-15(16)19/h6-12H,4-5H2,1-3H3,(H2,20,21,25)
InChIKeyAWIWBXSTYGAYDK-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.97
Rot. Bonds6

About 1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea

1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea (PubChem CID 5010403) has the molecular formula C18H22FN3O2S2 and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea
PubChem CID5010403
Molecular FormulaC18H22FN3O2S2
Molecular Weight395.53 g/mol
Exact Mass395.11
IUPAC Name1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=S)Nc2ccccc2F)ccc1C
InChIInChI=1S/C18H22FN3O2S2/c1-4-22(5-2)26(23,24)17-12-14(11-10-13(17)3)20-18(25)21-16-9-7-6-8-15(16)19/h6-12H,4-5H2,1-3H3,(H2,20,21,25)
InChIKeyAWIWBXSTYGAYDK-UHFFFAOYSA-N
XLogP3.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.97
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-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
N-[[3-(diethylsulfamoyl)-4-methylphenyl]carbamothioyl]cyclopentanecarboxamide
CID 3667035
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methylsulfanylbenzamide
CID 26521121
N-[3-(diethylsulfamoyl)-4-methylphenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 18230489
2-amino-N-[3-(diethylsulfamoyl)-4-methylphenyl]benzamide
CID 119943661
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,4-difluoro-6-hydroxybenzamide
CID 60599109
1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea
CID 8002731
N-[3-(diethylsulfamoyl)-4-methylphenyl]naphthalene-2-carboxamide
CID 18285223
2-(4-chlorophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 7689008
2-[[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]amino]-N-methylacetamide
CID 8771644
4-[[3-(diethylsulfamoyl)-4-methylphenyl]carbamoyl]benzoic acid
CID 45337189
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,5-dimethylbenzamide
CID 7929076

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea (CID 5010403) is 1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea is CCN(CC)S(=O)(=O)c1cc(NC(=S)Nc2ccccc2F)ccc1C.
What is the InChIKey of 1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is AWIWBXSTYGAYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S2/c1-4-22(5-2)26(23,24)17-12-14(11-10-13(17)3)20-18(25)21-16-9-7-6-8-15(16)19/h6-12H,4-5H2,1-3H3,(H2,20,21,25).
What are the key properties of 1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea?
1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 395.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 5010403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).