1-(2-bromo-4-fluorophenyl)-3-propylthiourea

C10H12BrFN2S — CID 115583541

IUPAC1-(2-bromo-4-fluorophenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1ccc(F)cc1Br
InChIInChI=1S/C10H12BrFN2S/c1-2-5-13-10(15)14-9-4-3-7(12)6-8(9)11/h3-4,6H,2,5H2,1H3,(H2,13,14,15)
InChIKeyLFEXTBOYUSQOSB-UHFFFAOYSA-N
MW291.19 g/mol
LogP3.28
Rot. Bonds3

About 1-(2-bromo-4-fluorophenyl)-3-propylthiourea

1-(2-bromo-4-fluorophenyl)-3-propylthiourea (PubChem CID 115583541) has the molecular formula C10H12BrFN2S and a molecular weight of 291.19 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-propylthiourea
PubChem CID115583541
Molecular FormulaC10H12BrFN2S
Molecular Weight291.19 g/mol
Exact Mass289.99
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1ccc(F)cc1Br
InChIInChI=1S/C10H12BrFN2S/c1-2-5-13-10(15)14-9-4-3-7(12)6-8(9)11/h3-4,6H,2,5H2,1H3,(H2,13,14,15)
InChIKeyLFEXTBOYUSQOSB-UHFFFAOYSA-N
XLogP3.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-fluorophenyl)-3-ethylthiourea
CID 103750583
1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679933
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3713412
1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3309595
N-(2-bromo-4-fluorophenyl)propanamide
CID 28938564
1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924144
1-(5-bromo-2-chlorophenyl)-3-propylthiourea
CID 115606348
1-[2-(4-fluorophenyl)ethyl]-3-propylthiourea
CID 19649747
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea
CID 2826138

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-propylthiourea?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-propylthiourea (CID 115583541) is 1-(2-bromo-4-fluorophenyl)-3-propylthiourea.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-propylthiourea?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-propylthiourea is CCCNC(=S)Nc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-propylthiourea?
The InChIKey is LFEXTBOYUSQOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2S/c1-2-5-13-10(15)14-9-4-3-7(12)6-8(9)11/h3-4,6H,2,5H2,1H3,(H2,13,14,15).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-propylthiourea?
1-(2-bromo-4-fluorophenyl)-3-propylthiourea has a molecular weight of 291.19 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-propylthiourea is sourced from PubChem (CID 115583541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).