3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea

C16H19FN2S — CID 142833312

IUPAC3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea
SMILESC=C(CC1CCC(C)=C1c1ccc(F)cc1)NC(N)=S
InChIInChI=1S/C16H19FN2S/c1-10-3-4-13(9-11(2)19-16(18)20)15(10)12-5-7-14(17)8-6-12/h5-8,13H,2-4,9H2,1H3,(H3,18,19,20)
InChIKeyRUEXJKHDJRSDBB-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.75
Rot. Bonds4

About 3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea

3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea (PubChem CID 142833312) has the molecular formula C16H19FN2S and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea
PubChem CID142833312
Molecular FormulaC16H19FN2S
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea
SMILESC=C(CC1CCC(C)=C1c1ccc(F)cc1)NC(N)=S
InChIInChI=1S/C16H19FN2S/c1-10-3-4-13(9-11(2)19-16(18)20)15(10)12-5-7-14(17)8-6-12/h5-8,13H,2-4,9H2,1H3,(H3,18,19,20)
InChIKeyRUEXJKHDJRSDBB-UHFFFAOYSA-N
XLogP3.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.75
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 3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea?
The IUPAC name of 3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea (CID 142833312) is 3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea?
The canonical SMILES for 3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea is C=C(CC1CCC(C)=C1c1ccc(F)cc1)NC(N)=S.
What is the InChIKey of 3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea?
The InChIKey is RUEXJKHDJRSDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S/c1-10-3-4-13(9-11(2)19-16(18)20)15(10)12-5-7-14(17)8-6-12/h5-8,13H,2-4,9H2,1H3,(H3,18,19,20).
What are the key properties of 3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea?
3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea has a molecular weight of 290.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-3-methylcyclopent-2-en-1-yl]prop-1-en-2-ylthiourea is sourced from PubChem (CID 142833312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).