1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea

C15H13ClF2N2S — CID 972392

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
SMILESFc1ccc(CCNC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClF2N2S/c16-13-9-12(5-6-14(13)18)20-15(21)19-8-7-10-1-3-11(17)4-2-10/h1-6,9H,7-8H2,(H2,19,20,21)
InChIKeyZDTKCTUGJHVDLJ-UHFFFAOYSA-N
MW326.80 g/mol
LogP4.15
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea (PubChem CID 972392) has the molecular formula C15H13ClF2N2S and a molecular weight of 326.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
PubChem CID972392
Molecular FormulaC15H13ClF2N2S
Molecular Weight326.80 g/mol
Exact Mass326.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
SMILESFc1ccc(CCNC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClF2N2S/c16-13-9-12(5-6-14(13)18)20-15(21)19-8-7-10-1-3-11(17)4-2-10/h1-6,9H,7-8H2,(H2,19,20,21)
InChIKeyZDTKCTUGJHVDLJ-UHFFFAOYSA-N
XLogP4.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 54.15
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-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea (CID 972392) is 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea is Fc1ccc(CCNC(=S)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The InChIKey is ZDTKCTUGJHVDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2S/c16-13-9-12(5-6-14(13)18)20-15(21)19-8-7-10-1-3-11(17)4-2-10/h1-6,9H,7-8H2,(H2,19,20,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea has a molecular weight of 326.80 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 972392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).