1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea

C11H14BrFN2S — CID 132783890

IUPAC1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
SMILESCCC(C)NC(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H14BrFN2S/c1-3-7(2)14-11(16)15-10-5-4-8(12)6-9(10)13/h4-7H,3H2,1-2H3,(H2,14,15,16)
InChIKeyOPURFUKFAFBKDI-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.67
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea

1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea (PubChem CID 132783890) has the molecular formula C11H14BrFN2S and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
PubChem CID132783890
Molecular FormulaC11H14BrFN2S
Molecular Weight305.22 g/mol
Exact Mass304.00
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
SMILESCCC(C)NC(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H14BrFN2S/c1-3-7(2)14-11(16)15-10-5-4-8(12)6-9(10)13/h4-7H,3H2,1-2H3,(H2,14,15,16)
InChIKeyOPURFUKFAFBKDI-UHFFFAOYSA-N
XLogP3.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.67
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-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100662341
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 133215276
N-(4-bromo-2-fluorophenyl)-2-(butan-2-ylamino)acetamide
CID 54917740
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 133215384
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670401
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218127
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643161
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218202
1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
CID 19650931
1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
CID 2363033

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea (CID 132783890) is 1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea is CCC(C)NC(=S)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea?
The InChIKey is OPURFUKFAFBKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2S/c1-3-7(2)14-11(16)15-10-5-4-8(12)6-9(10)13/h4-7H,3H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea?
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea has a molecular weight of 305.22 g/mol, XLogP of 3.67, 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-butan-2-ylthiourea is sourced from PubChem (CID 132783890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).