1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea

C10H10BrFN2S — CID 2326654

IUPAC1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C10H10BrFN2S/c1-2-5-13-10(15)14-9-4-3-7(11)6-8(9)12/h2-4,6H,1,5H2,(H2,13,14,15)
InChIKeyPSOVRQUFQFUDAZ-UHFFFAOYSA-N
MW289.17 g/mol
LogP3.06
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea

1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea (PubChem CID 2326654) has the molecular formula C10H10BrFN2S and a molecular weight of 289.17 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea
PubChem CID2326654
Molecular FormulaC10H10BrFN2S
Molecular Weight289.17 g/mol
Exact Mass287.97
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C10H10BrFN2S/c1-2-5-13-10(15)14-9-4-3-7(11)6-8(9)12/h2-4,6H,1,5H2,(H2,13,14,15)
InChIKeyPSOVRQUFQFUDAZ-UHFFFAOYSA-N
XLogP3.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea (CID 2326654) is 1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea?
The InChIKey is PSOVRQUFQFUDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN2S/c1-2-5-13-10(15)14-9-4-3-7(11)6-8(9)12/h2-4,6H,1,5H2,(H2,13,14,15).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea?
1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea has a molecular weight of 289.17 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 2326654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).