1-(2-bromo-5-fluorophenyl)-3-ethylthiourea

C9H10BrFN2S — CID 103750583

IUPAC1-(2-bromo-5-fluorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(F)ccc1Br
InChIInChI=1S/C9H10BrFN2S/c1-2-12-9(14)13-8-5-6(11)3-4-7(8)10/h3-5H,2H2,1H3,(H2,12,13,14)
InChIKeyVFYUWNUSNMULIR-UHFFFAOYSA-N
MW277.16 g/mol
LogP2.89
Rot. Bonds2

About 1-(2-bromo-5-fluorophenyl)-3-ethylthiourea

1-(2-bromo-5-fluorophenyl)-3-ethylthiourea (PubChem CID 103750583) has the molecular formula C9H10BrFN2S and a molecular weight of 277.16 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-3-ethylthiourea
PubChem CID103750583
Molecular FormulaC9H10BrFN2S
Molecular Weight277.16 g/mol
Exact Mass275.97
IUPAC Name1-(2-bromo-5-fluorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(F)ccc1Br
InChIInChI=1S/C9H10BrFN2S/c1-2-12-9(14)13-8-5-6(11)3-4-7(8)10/h3-5H,2H2,1H3,(H2,12,13,14)
InChIKeyVFYUWNUSNMULIR-UHFFFAOYSA-N
XLogP2.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.89
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-propan-2-ylthiourea
CID 103750581
1-(2-bromo-4-fluorophenyl)-3-propylthiourea
CID 115583541
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
N-(2-bromo-5-fluorophenyl)benzenecarbothioamide
CID 14545492
1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
2-acetamido-N-(2-bromo-5-fluorophenyl)acetamide
CID 103753391
(2S)-2-amino-N-(2-bromo-5-fluorophenyl)butanamide
CID 103794714
N-(2-bromo-5-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 103753599
(2-bromo-5-fluorophenyl)urea
CID 99639427
3-(2-bromo-5-fluorophenyl)-1,1-dimethylurea
CID 103755890
1-(2-bromo-5-chlorophenyl)-3-butylthiourea
CID 116509564
1-(2-bromo-5-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 75379402

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-ethylthiourea?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-ethylthiourea (CID 103750583) is 1-(2-bromo-5-fluorophenyl)-3-ethylthiourea.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-3-ethylthiourea?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-3-ethylthiourea is CCNC(=S)Nc1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-3-ethylthiourea?
The InChIKey is VFYUWNUSNMULIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2S/c1-2-12-9(14)13-8-5-6(11)3-4-7(8)10/h3-5H,2H2,1H3,(H2,12,13,14).
What are the key properties of 1-(2-bromo-5-fluorophenyl)-3-ethylthiourea?
1-(2-bromo-5-fluorophenyl)-3-ethylthiourea has a molecular weight of 277.16 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-3-ethylthiourea is sourced from PubChem (CID 103750583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).