1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea

C12H13BrF2N2S — CID 17284856

IUPAC1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea
SMILESFc1cc(F)c(NC(=S)NC2CCCC2)c(Br)c1
InChIInChI=1S/C12H13BrF2N2S/c13-9-5-7(14)6-10(15)11(9)17-12(18)16-8-3-1-2-4-8/h5-6,8H,1-4H2,(H2,16,17,18)
InChIKeyWXIXEONQIMEIMV-UHFFFAOYSA-N
MW335.22 g/mol
LogP3.96
Rot. Bonds2

About 1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea

1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea (PubChem CID 17284856) has the molecular formula C12H13BrF2N2S and a molecular weight of 335.22 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea
PubChem CID17284856
Molecular FormulaC12H13BrF2N2S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea
SMILESFc1cc(F)c(NC(=S)NC2CCCC2)c(Br)c1
InChIInChI=1S/C12H13BrF2N2S/c13-9-5-7(14)6-10(15)11(9)17-12(18)16-8-3-1-2-4-8/h5-6,8H,1-4H2,(H2,16,17,18)
InChIKeyWXIXEONQIMEIMV-UHFFFAOYSA-N
XLogP3.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 53.96
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-Cyclopentyl-3-(2-fluorophenyl)thiourea
CID 883393
1-(4-Bromophenyl)-3-methylthiourea
CID 698298
1-(4-Bromophenyl)-3-cyclohexylthiourea
CID 805682
N-(4-bromophenyl)-N'-cyclopentylthiourea
CID 805803
1-(4-Bromophenyl)-3-propylthiourea
CID 2244101
1-(4-Bromo-2-fluorophenyl)-3-prop-2-enylthiourea
CID 2326654
1-(2-Aminoethyl)-3-(2,6-dibromophenyl)thiourea
CID 12635590
1-(2-Bromophenyl)-3-methylthiourea
CID 2979890
1-(2-Bromo-4-fluorophenyl)-3-(3-propoxypropyl)thiourea
CID 3736146
(2-Bromo-4-fluorophenyl)thiourea
CID 24213898
(E)-N-allyl-N'-(4-bromophenyl)carbamimidothioic acid
CID 3674589
1-(2-Bromophenyl)-3-propylthiourea
CID 2445235

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea (CID 17284856) is 1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea is Fc1cc(F)c(NC(=S)NC2CCCC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea?
The InChIKey is WXIXEONQIMEIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2S/c13-9-5-7(14)6-10(15)11(9)17-12(18)16-8-3-1-2-4-8/h5-6,8H,1-4H2,(H2,16,17,18).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea?
1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea has a molecular weight of 335.22 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-3-cyclopentylthiourea is sourced from PubChem (CID 17284856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).