1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea

C13H8Cl2F2N2S — CID 53365121

IUPAC1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2cccc(Cl)c2F)c(Cl)c1
InChIInChI=1S/C13H8Cl2F2N2S/c14-8-2-1-3-11(12(8)17)19-13(20)18-10-5-4-7(16)6-9(10)15/h1-6H,(H2,18,19,20)
InChIKeyNZJHXXNNOZNUGM-UHFFFAOYSA-N
MW333.19 g/mol
LogP5.08
Rot. Bonds2

About 1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea

1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea (PubChem CID 53365121) has the molecular formula C13H8Cl2F2N2S and a molecular weight of 333.19 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
PubChem CID53365121
Molecular FormulaC13H8Cl2F2N2S
Molecular Weight333.19 g/mol
Exact Mass331.98
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2cccc(Cl)c2F)c(Cl)c1
InChIInChI=1S/C13H8Cl2F2N2S/c14-8-2-1-3-11(12(8)17)19-13(20)18-10-5-4-7(16)6-9(10)15/h1-6H,(H2,18,19,20)
InChIKeyNZJHXXNNOZNUGM-UHFFFAOYSA-N
XLogP5.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.19
LogP ≤ 55.08
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-chlorophenyl)thiourea
CID 53489351
1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 53489311
1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
CID 53365117
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-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea
CID 53489361
1-(2,3-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17381854
(2-chloro-4-fluorophenyl)thiourea
CID 28888219
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethylphenyl)thiourea
CID 53489310
1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 53488642

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea (CID 53365121) is 1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2cccc(Cl)c2F)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea?
The InChIKey is NZJHXXNNOZNUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F2N2S/c14-8-2-1-3-11(12(8)17)19-13(20)18-10-5-4-7(16)6-9(10)15/h1-6H,(H2,18,19,20).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea?
1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea has a molecular weight of 333.19 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea is sourced from PubChem (CID 53365121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).