1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea

C12H15FN2S — CID 4158579

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCc1ccc(F)cc1
InChIInChI=1S/C12H15FN2S/c1-2-8-14-12(16)15-9-7-10-3-5-11(13)6-4-10/h2-6H,1,7-9H2,(H2,14,15,16)
InChIKeyULBAYNDUMLUMSZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.02
Rot. Bonds5

About 1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea

1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea (PubChem CID 4158579) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea
PubChem CID4158579
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCc1ccc(F)cc1
InChIInChI=1S/C12H15FN2S/c1-2-8-14-12(16)15-9-7-10-3-5-11(13)6-4-10/h2-6H,1,7-9H2,(H2,14,15,16)
InChIKeyULBAYNDUMLUMSZ-UHFFFAOYSA-N
XLogP2.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-3-propylthiourea
CID 19649747
2-[2-(4-fluorophenyl)ethylamino]-N-prop-2-enylacetamide
CID 108992943
(4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4195076
4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416469
1-[2-(4-fluorophenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 8618969
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
N-(2-phenylethyl)-N'-prop-2-enyloxamide
CID 2058117
1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea
CID 2210355
4-[2-(4-fluorophenyl)ethylsulfamoyl]-N-prop-2-enylbenzamide
CID 109058444
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
5-[2-(4-fluorophenyl)ethylamino]-N-prop-2-enylpyrazine-2-carboxamide
CID 109271987
N-[2-(4-fluorophenyl)ethyl]-6-(prop-2-enylamino)pyridine-3-carboxamide
CID 109151422

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea (CID 4158579) is 1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea?
The InChIKey is ULBAYNDUMLUMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-2-8-14-12(16)15-9-7-10-3-5-11(13)6-4-10/h2-6H,1,7-9H2,(H2,14,15,16).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea?
1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea has a molecular weight of 238.33 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 4158579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).