1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea

C15H14ClFN2S — CID 8669067

IUPAC1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea
SMILESFc1ccc(NC(=S)NCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C15H14ClFN2S/c16-13-10-12(17)6-7-14(13)19-15(20)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,18,19,20)
InChIKeyPGBNEBFTWWAARX-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.01
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea

1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea (PubChem CID 8669067) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea
PubChem CID8669067
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea
SMILESFc1ccc(NC(=S)NCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C15H14ClFN2S/c16-13-10-12(17)6-7-14(13)19-15(20)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,18,19,20)
InChIKeyPGBNEBFTWWAARX-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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Related Compounds

1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
1-(2-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea
CID 8669073
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19344384
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312825
1-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3799200
1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3748869
1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365121
1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea
CID 87655378
1-(2-benzylphenyl)-3-(2-phenylethyl)thiourea
CID 2349997
(2-chloro-4-fluorophenyl)thiourea
CID 28888219

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea (CID 8669067) is 1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea is Fc1ccc(NC(=S)NCCc2ccccc2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is PGBNEBFTWWAARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c16-13-10-12(17)6-7-14(13)19-15(20)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,18,19,20).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea?
1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)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-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 8669067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).