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

C20H18FN3O2S2 — CID 19678720

IUPAC1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1
InChIInChI=1S/C20H18FN3O2S2/c1-14-5-2-3-8-19(14)24-28(25,26)18-11-9-16(10-12-18)22-20(27)23-17-7-4-6-15(21)13-17/h2-13,24H,1H3,(H2,22,23,27)
InChIKeyVRPQASNGYZSMRV-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.74
Rot. Bonds5

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

1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea (PubChem CID 19678720) has the molecular formula C20H18FN3O2S2 and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
PubChem CID19678720
Molecular FormulaC20H18FN3O2S2
Molecular Weight415.52 g/mol
Exact Mass415.08
IUPAC Name1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1
InChIInChI=1S/C20H18FN3O2S2/c1-14-5-2-3-8-19(14)24-28(25,26)18-11-9-16(10-12-18)22-20(27)23-17-7-4-6-15(21)13-17/h2-13,24H,1H3,(H2,22,23,27)
InChIKeyVRPQASNGYZSMRV-UHFFFAOYSA-N
XLogP4.74
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782
1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 17374728
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
N-(4-fluorophenyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 9416298
1-cyclohexyl-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678760
1-(2,4-difluorophenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237672
N-(3-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 2332033
1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea
CID 134097502
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014
1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237665
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 19678548
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-fluorobenzamide
CID 55865230

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea (CID 19678720) is 1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea is Cc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is VRPQASNGYZSMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S2/c1-14-5-2-3-8-19(14)24-28(25,26)18-11-9-16(10-12-18)22-20(27)23-17-7-4-6-15(21)13-17/h2-13,24H,1H3,(H2,22,23,27).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea?
1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 415.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 19678720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).