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

C13H9Cl2FN2S — CID 53489351

IUPAC1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H9Cl2FN2S/c14-8-2-1-3-10(6-8)17-13(19)18-12-5-4-9(16)7-11(12)15/h1-7H,(H2,17,18,19)
InChIKeyIIOMRWPSHLOZBR-UHFFFAOYSA-N
MW315.20 g/mol
LogP4.94
Rot. Bonds2

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

1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea (PubChem CID 53489351) has the molecular formula C13H9Cl2FN2S and a molecular weight of 315.20 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea
PubChem CID53489351
Molecular FormulaC13H9Cl2FN2S
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H9Cl2FN2S/c14-8-2-1-3-10(6-8)17-13(19)18-12-5-4-9(16)7-11(12)15/h1-7H,(H2,17,18,19)
InChIKeyIIOMRWPSHLOZBR-UHFFFAOYSA-N
XLogP4.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 54.94
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-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365121
1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea
CID 53489361
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 53489311
1-(3-chlorophenyl)-3-(2-fluoro-5-methylphenyl)thiourea
CID 19687203
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-(3-chlorophenyl)-3-(2-methoxyphenyl)thiourea
CID 976876
1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489241
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17380627
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
(2-chloro-4-fluorophenyl)thiourea
CID 28888219

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea (CID 53489351) is 1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea is Fc1ccc(NC(=S)Nc2cccc(Cl)c2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea?
The InChIKey is IIOMRWPSHLOZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2S/c14-8-2-1-3-10(6-8)17-13(19)18-12-5-4-9(16)7-11(12)15/h1-7H,(H2,17,18,19).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea?
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea has a molecular weight of 315.20 g/mol, XLogP of 4.94, 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-chlorophenyl)thiourea is sourced from PubChem (CID 53489351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).