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

C15H14ClFN2S — CID 8669389

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClFN2S/c16-12-7-5-11(6-8-12)9-10-18-15(20)19-14-4-2-1-3-13(14)17/h1-8H,9-10H2,(H2,18,19,20)
InChIKeyKBYMTDYHEORINZ-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.01
Rot. Bonds4

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

1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea (PubChem CID 8669389) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
PubChem CID8669389
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClFN2S/c16-12-7-5-11(6-8-12)9-10-18-15(20)19-14-4-2-1-3-13(14)17/h1-8H,9-10H2,(H2,18,19,20)
InChIKeyKBYMTDYHEORINZ-UHFFFAOYSA-N
XLogP4.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.01
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-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea (CID 8669389) is 1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea is Fc1ccccc1NC(=S)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is KBYMTDYHEORINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c16-12-7-5-11(6-8-12)9-10-18-15(20)19-14-4-2-1-3-13(14)17/h1-8H,9-10H2,(H2,18,19,20).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 308.81 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 8669389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).