1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea

C10H12BrFN2S — CID 103750581

IUPAC1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1cc(F)ccc1Br
InChIInChI=1S/C10H12BrFN2S/c1-6(2)13-10(15)14-9-5-7(12)3-4-8(9)11/h3-6H,1-2H3,(H2,13,14,15)
InChIKeyRLZULMFLUQFOAS-UHFFFAOYSA-N
MW291.19 g/mol
LogP3.28
Rot. Bonds2

About 1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea

1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea (PubChem CID 103750581) has the molecular formula C10H12BrFN2S and a molecular weight of 291.19 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea
PubChem CID103750581
Molecular FormulaC10H12BrFN2S
Molecular Weight291.19 g/mol
Exact Mass289.99
IUPAC Name1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1cc(F)ccc1Br
InChIInChI=1S/C10H12BrFN2S/c1-6(2)13-10(15)14-9-5-7(12)3-4-8(9)11/h3-6H,1-2H3,(H2,13,14,15)
InChIKeyRLZULMFLUQFOAS-UHFFFAOYSA-N
XLogP3.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
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-(2,5-dibromophenyl)-3-propan-2-ylthiourea
CID 115579454
1-(2-bromo-5-fluorophenyl)-3-ethylthiourea
CID 103750583
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687022
N-(2-bromo-5-fluorophenyl)benzenecarbothioamide
CID 14545492
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107629030
1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea
CID 7991832
3-amino-N-(2-bromo-5-fluorophenyl)-2-methylpropanamide
CID 107625700
(2-bromo-5-fluorophenyl)urea
CID 99639427
3-(2-bromo-5-fluorophenyl)-1,1-dimethylurea
CID 103755890
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722
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-propan-2-ylthiourea?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea (CID 103750581) is 1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea?
The InChIKey is RLZULMFLUQFOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2S/c1-6(2)13-10(15)14-9-5-7(12)3-4-8(9)11/h3-6H,1-2H3,(H2,13,14,15).
What are the key properties of 1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea?
1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea has a molecular weight of 291.19 g/mol, XLogP of 3.28, 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-propan-2-ylthiourea is sourced from PubChem (CID 103750581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).