1-(4-bromophenyl)-3-cyclopentylthiourea

C12H15BrN2S — CID 805803

IUPAC1-(4-bromophenyl)-3-cyclopentylthiourea
SMILESS=C(Nc1ccc(Br)cc1)NC1CCCC1
InChIInChI=1S/C12H15BrN2S/c13-9-5-7-11(8-6-9)15-12(16)14-10-3-1-2-4-10/h5-8,10H,1-4H2,(H2,14,15,16)
InChIKeyOUEZZHFIOXCVDF-UHFFFAOYSA-N
MW299.24 g/mol
LogP3.68
Rot. Bonds2

About 1-(4-bromophenyl)-3-cyclopentylthiourea

1-(4-bromophenyl)-3-cyclopentylthiourea (PubChem CID 805803) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-cyclopentylthiourea
PubChem CID805803
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name1-(4-bromophenyl)-3-cyclopentylthiourea
SMILESS=C(Nc1ccc(Br)cc1)NC1CCCC1
InChIInChI=1S/C12H15BrN2S/c13-9-5-7-11(8-6-9)15-12(16)14-10-3-1-2-4-10/h5-8,10H,1-4H2,(H2,14,15,16)
InChIKeyOUEZZHFIOXCVDF-UHFFFAOYSA-N
XLogP3.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-cyclopentylthiourea?
The IUPAC name of 1-(4-bromophenyl)-3-cyclopentylthiourea (CID 805803) is 1-(4-bromophenyl)-3-cyclopentylthiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-cyclopentylthiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-cyclopentylthiourea is S=C(Nc1ccc(Br)cc1)NC1CCCC1.
What is the InChIKey of 1-(4-bromophenyl)-3-cyclopentylthiourea?
The InChIKey is OUEZZHFIOXCVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c13-9-5-7-11(8-6-9)15-12(16)14-10-3-1-2-4-10/h5-8,10H,1-4H2,(H2,14,15,16).
What are the key properties of 1-(4-bromophenyl)-3-cyclopentylthiourea?
1-(4-bromophenyl)-3-cyclopentylthiourea has a molecular weight of 299.24 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-cyclopentylthiourea is sourced from PubChem (CID 805803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).