1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea

C13H9Cl2FN2S — CID 3033993

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IUPAC1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C13H9Cl2FN2S/c14-8-5-9(15)7-12(6-8)18-13(19)17-11-3-1-10(16)2-4-11/h1-7H,(H2,17,18,19)
InChIKeyZHNUMLOCJMCLIT-UHFFFAOYSA-N
MW315.20 g/mol
LogP4.94
Rot. Bonds2

About 1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea

1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea (PubChem CID 3033993) has the molecular formula C13H9Cl2FN2S and a molecular weight of 315.20 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea
PubChem CID3033993
Molecular FormulaC13H9Cl2FN2S
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C13H9Cl2FN2S/c14-8-5-9(15)7-12(6-8)18-13(19)17-11-3-1-10(16)2-4-11/h1-7H,(H2,17,18,19)
InChIKeyZHNUMLOCJMCLIT-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

N-(2,5-Dichlorophenyl)thiourea
CID 2731095
4-Chlorophenyl-2-thiourea
CID 735843
Di-p-chlorophenylthiourea
CID 2798589
Thiourea, (3-chlorophenyl)-
CID 2734794
3,5-Dichlorophenylthiourea
CID 2737539
1-(3-Chlorophenyl)-3-phenylurea
CID 295366
1,3-Bis(2-fluorophenyl)-2-thiourea
CID 714569
1-(2,4-Dichlorophenyl)-2-thiourea
CID 2746442
1-(3-Chlorophenyl)-3-(3-fluorophenyl)urea
CID 266468
1-(3-Chlorophenyl)-3-(4-fluorophenyl)urea
CID 266477
1-(4-Chlorophenyl)-3-phenyl-2-thiourea
CID 853759
1,3-Bis(3-chlorophenyl)urea
CID 139410

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea (CID 3033993) is 1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea?
The InChIKey is ZHNUMLOCJMCLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2S/c14-8-5-9(15)7-12(6-8)18-13(19)17-11-3-1-10(16)2-4-11/h1-7H,(H2,17,18,19).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea?
1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)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-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 3033993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).