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

C20H17ClFN3O2S2 — CID 19678734

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H17ClFN3O2S2/c1-13-4-2-3-5-19(13)25-29(26,27)16-9-6-14(7-10-16)23-20(28)24-15-8-11-18(22)17(21)12-15/h2-12,25H,1H3,(H2,23,24,28)
InChIKeyTXUYOOJBAXYZCG-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.40
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea (PubChem CID 19678734) has the molecular formula C20H17ClFN3O2S2 and a molecular weight of 449.96 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
PubChem CID19678734
Molecular FormulaC20H17ClFN3O2S2
Molecular Weight449.96 g/mol
Exact Mass449.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H17ClFN3O2S2/c1-13-4-2-3-5-19(13)25-29(26,27)16-9-6-14(7-10-16)23-20(28)24-15-8-11-18(22)17(21)12-15/h2-12,25H,1H3,(H2,23,24,28)
InChIKeyTXUYOOJBAXYZCG-UHFFFAOYSA-N
XLogP5.40
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea (CID 19678734) is 1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea is Cc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is TXUYOOJBAXYZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S2/c1-13-4-2-3-5-19(13)25-29(26,27)16-9-6-14(7-10-16)23-20(28)24-15-8-11-18(22)17(21)12-15/h2-12,25H,1H3,(H2,23,24,28).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 449.96 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 19678734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).