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

C15H14ClFN2OS — CID 100749849

IUPAC1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCOc2ccccc2Cl)cc1
InChIInChI=1S/C15H14ClFN2OS/c16-13-3-1-2-4-14(13)20-10-9-18-15(21)19-12-7-5-11(17)6-8-12/h1-8H,9-10H2,(H2,18,19,21)
InChIKeyJEBWUZQKRXPBOS-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.84
Rot. Bonds5

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

1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea (PubChem CID 100749849) has the molecular formula C15H14ClFN2OS and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea
PubChem CID100749849
Molecular FormulaC15H14ClFN2OS
Molecular Weight324.81 g/mol
Exact Mass324.05
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCOc2ccccc2Cl)cc1
InChIInChI=1S/C15H14ClFN2OS/c16-13-3-1-2-4-14(13)20-10-9-18-15(21)19-12-7-5-11(17)6-8-12/h1-8H,9-10H2,(H2,18,19,21)
InChIKeyJEBWUZQKRXPBOS-UHFFFAOYSA-N
XLogP3.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 100749748
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100749903
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100750010
1-[2-(2-chlorophenoxy)ethyl]-3-phenylurea
CID 2972238
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
N-[2-(2-chlorophenoxy)ethyl]-4-fluorobenzamide
CID 99711043
1-[2-(2-chlorophenoxy)ethyl]-3-(3-fluorophenyl)urea
CID 112970688
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100749935
1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100749820
1-[2-(2-aminophenoxy)ethyl]-3-(4-fluorophenyl)urea
CID 61031635

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea (CID 100749849) is 1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)NCCOc2ccccc2Cl)cc1.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is JEBWUZQKRXPBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2OS/c16-13-3-1-2-4-14(13)20-10-9-18-15(21)19-12-7-5-11(17)6-8-12/h1-8H,9-10H2,(H2,18,19,21).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea?
1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 324.81 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 100749849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).