1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea

C15H15FN2S2 — CID 100641051

IUPAC1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea
SMILESCCSc1ccccc1NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H15FN2S2/c1-2-20-14-6-4-3-5-13(14)18-15(19)17-12-9-7-11(16)8-10-12/h3-10H,2H2,1H3,(H2,17,18,19)
InChIKeyZPAJNZQDKLEUOM-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.75
Rot. Bonds4

About 1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea

1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea (PubChem CID 100641051) has the molecular formula C15H15FN2S2 and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea
PubChem CID100641051
Molecular FormulaC15H15FN2S2
Molecular Weight306.43 g/mol
Exact Mass306.07
IUPAC Name1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea
SMILESCCSc1ccccc1NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H15FN2S2/c1-2-20-14-6-4-3-5-13(14)18-15(19)17-12-9-7-11(16)8-10-12/h3-10H,2H2,1H3,(H2,17,18,19)
InChIKeyZPAJNZQDKLEUOM-UHFFFAOYSA-N
XLogP4.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
CID 53488526
N-(2-ethylsulfanylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 92684443
2-[(4-fluorophenyl)carbamothioylamino]benzamide
CID 969266
2-ethylsulfanyl-N-[1-(4-fluorophenyl)propyl]aniline
CID 63453355
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2207406
1-(3,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 17284844
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
N-(2-ethylsulfanylphenyl)-2-methylsulfanylbenzamide
CID 28577649
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
1-(4-ethylphenyl)-3-(2-hydroxyphenyl)thiourea
CID 127075804

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea (CID 100641051) is 1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea is CCSc1ccccc1NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea?
The InChIKey is ZPAJNZQDKLEUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2S2/c1-2-20-14-6-4-3-5-13(14)18-15(19)17-12-9-7-11(16)8-10-12/h3-10H,2H2,1H3,(H2,17,18,19).
What are the key properties of 1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea?
1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea has a molecular weight of 306.43 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 100641051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).