1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea

C13H18BrFN2OS — CID 3736146

IUPAC1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea
SMILESCCCOCCCNC(=S)Nc1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2OS/c1-2-7-18-8-3-6-16-13(19)17-12-5-4-10(15)9-11(12)14/h4-5,9H,2-3,6-8H2,1H3,(H2,16,17,19)
InChIKeySEUUPZATKKFQGW-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.69
Rot. Bonds7

About 1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea

1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea (PubChem CID 3736146) has the molecular formula C13H18BrFN2OS and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea
PubChem CID3736146
Molecular FormulaC13H18BrFN2OS
Molecular Weight349.27 g/mol
Exact Mass348.03
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea
SMILESCCCOCCCNC(=S)Nc1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2OS/c1-2-7-18-8-3-6-16-13(19)17-12-5-4-10(15)9-11(12)14/h4-5,9H,2-3,6-8H2,1H3,(H2,16,17,19)
InChIKeySEUUPZATKKFQGW-UHFFFAOYSA-N
XLogP3.69
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea (CID 3736146) is 1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea is CCCOCCCNC(=S)Nc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea?
The InChIKey is SEUUPZATKKFQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2OS/c1-2-7-18-8-3-6-16-13(19)17-12-5-4-10(15)9-11(12)14/h4-5,9H,2-3,6-8H2,1H3,(H2,16,17,19).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea?
1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea has a molecular weight of 349.27 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea is sourced from PubChem (CID 3736146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).