1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea

C12H14BrClN2S — CID 116508391

IUPAC1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea
SMILESS=C(Nc1cc(Br)ccc1Cl)NC1CCCC1
InChIInChI=1S/C12H14BrClN2S/c13-8-5-6-10(14)11(7-8)16-12(17)15-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,15,16,17)
InChIKeyLYQZHBQVCLAOSZ-UHFFFAOYSA-N
MW333.68 g/mol
LogP4.33
Rot. Bonds2

About 1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea

1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea (PubChem CID 116508391) has the molecular formula C12H14BrClN2S and a molecular weight of 333.68 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea
PubChem CID116508391
Molecular FormulaC12H14BrClN2S
Molecular Weight333.68 g/mol
Exact Mass331.97
IUPAC Name1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea
SMILESS=C(Nc1cc(Br)ccc1Cl)NC1CCCC1
InChIInChI=1S/C12H14BrClN2S/c13-8-5-6-10(14)11(7-8)16-12(17)15-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,15,16,17)
InChIKeyLYQZHBQVCLAOSZ-UHFFFAOYSA-N
XLogP4.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.68
LogP ≤ 54.33
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-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea
CID 115588071
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea
CID 19687737
1-(4-bromo-2-ethylphenyl)-3-cyclohexylthiourea
CID 19687726
N-(5-bromo-2-chlorophenyl)cycloheptanamine
CID 63477399
1-(5-bromo-2-chlorophenyl)-3-(4-hydroxycyclohexyl)urea
CID 56824183
1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea
CID 107788670
5-bromo-2-chloro-N-cyclopentylbenzamide
CID 2953820
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea
CID 87656204
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518
1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea
CID 116507228

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea (CID 116508391) is 1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea is S=C(Nc1cc(Br)ccc1Cl)NC1CCCC1.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea?
The InChIKey is LYQZHBQVCLAOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2S/c13-8-5-6-10(14)11(7-8)16-12(17)15-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,15,16,17).
What are the key properties of 1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea?
1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea has a molecular weight of 333.68 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea is sourced from PubChem (CID 116508391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).