1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea

C13H8Cl3FN2S — CID 53365117

IUPAC1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
SMILESFc1c(Cl)cccc1NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H8Cl3FN2S/c14-7-4-5-8(15)11(6-7)19-13(20)18-10-3-1-2-9(16)12(10)17/h1-6H,(H2,18,19,20)
InChIKeyCTADODFNPXHQCV-UHFFFAOYSA-N
MW349.65 g/mol
LogP5.59
Rot. Bonds2

About 1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea

1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea (PubChem CID 53365117) has the molecular formula C13H8Cl3FN2S and a molecular weight of 349.65 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
PubChem CID53365117
Molecular FormulaC13H8Cl3FN2S
Molecular Weight349.65 g/mol
Exact Mass347.95
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
SMILESFc1c(Cl)cccc1NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H8Cl3FN2S/c14-7-4-5-8(15)11(6-7)19-13(20)18-10-3-1-2-9(16)12(10)17/h1-6H,(H2,18,19,20)
InChIKeyCTADODFNPXHQCV-UHFFFAOYSA-N
XLogP5.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.65
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365122
1-(3-chloro-2-fluorophenyl)-3-(3,5-dimethylphenyl)thiourea
CID 53365078
1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365121
1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364922
1-(3-chloro-2-fluorophenyl)-3-(3-methylphenyl)thiourea
CID 53365077
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 4772093
1-(2,5-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687857
1-(2,3-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17381854
1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 53488642
1-(2-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364910
1-(2-chloro-5-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924142
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea (CID 53365117) is 1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea is Fc1c(Cl)cccc1NC(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea?
The InChIKey is CTADODFNPXHQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3FN2S/c14-7-4-5-8(15)11(6-7)19-13(20)18-10-3-1-2-9(16)12(10)17/h1-6H,(H2,18,19,20).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea?
1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea has a molecular weight of 349.65 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea is sourced from PubChem (CID 53365117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).