1,3-bis(3-chloro-4-fluorophenyl)thiourea

C13H8Cl2F2N2S — CID 841795

IUPAC1,3-bis(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1Cl
InChIInChI=1S/C13H8Cl2F2N2S/c14-9-5-7(1-3-11(9)16)18-13(20)19-8-2-4-12(17)10(15)6-8/h1-6H,(H2,18,19,20)
InChIKeyHUHMCKZAVYOKLH-UHFFFAOYSA-N
MW333.19 g/mol
LogP5.08
Rot. Bonds2

About 1,3-bis(3-chloro-4-fluorophenyl)thiourea

1,3-bis(3-chloro-4-fluorophenyl)thiourea (PubChem CID 841795) has the molecular formula C13H8Cl2F2N2S and a molecular weight of 333.19 g/mol. Its IUPAC name is 1,3-bis(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1,3-bis(3-chloro-4-fluorophenyl)thiourea
PubChem CID841795
Molecular FormulaC13H8Cl2F2N2S
Molecular Weight333.19 g/mol
Exact Mass331.98
IUPAC Name1,3-bis(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1Cl
InChIInChI=1S/C13H8Cl2F2N2S/c14-9-5-7(1-3-11(9)16)18-13(20)19-8-2-4-12(17)10(15)6-8/h1-6H,(H2,18,19,20)
InChIKeyHUHMCKZAVYOKLH-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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1,3-bis(3-chloro-4-fluorophenyl)thiourea (CID 841795) is 1,3-bis(3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1,3-bis(3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1,3-bis(3-chloro-4-fluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1Cl.
What is the InChIKey of 1,3-bis(3-chloro-4-fluorophenyl)thiourea?
The InChIKey is HUHMCKZAVYOKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F2N2S/c14-9-5-7(1-3-11(9)16)18-13(20)19-8-2-4-12(17)10(15)6-8/h1-6H,(H2,18,19,20).
What are the key properties of 1,3-bis(3-chloro-4-fluorophenyl)thiourea?
1,3-bis(3-chloro-4-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 1,3-bis(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 841795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).