1-(4-bromophenyl)-3-cyclohexylthiourea

C13H17BrN2S — CID 805682

IUPAC1-(4-bromophenyl)-3-cyclohexylthiourea
SMILESS=C(Nc1ccc(Br)cc1)NC1CCCCC1
InChIInChI=1S/C13H17BrN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)
InChIKeyILMQCIQWYBOPLV-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.07
Rot. Bonds2

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

1-(4-bromophenyl)-3-cyclohexylthiourea (PubChem CID 805682) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-cyclohexylthiourea
PubChem CID805682
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name1-(4-bromophenyl)-3-cyclohexylthiourea
SMILESS=C(Nc1ccc(Br)cc1)NC1CCCCC1
InChIInChI=1S/C13H17BrN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)
InChIKeyILMQCIQWYBOPLV-UHFFFAOYSA-N
XLogP4.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.07
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-cyclohexylthiourea?
The IUPAC name of 1-(4-bromophenyl)-3-cyclohexylthiourea (CID 805682) is 1-(4-bromophenyl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-cyclohexylthiourea is S=C(Nc1ccc(Br)cc1)NC1CCCCC1.
What is the InChIKey of 1-(4-bromophenyl)-3-cyclohexylthiourea?
The InChIKey is ILMQCIQWYBOPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17).
What are the key properties of 1-(4-bromophenyl)-3-cyclohexylthiourea?
1-(4-bromophenyl)-3-cyclohexylthiourea has a molecular weight of 313.26 g/mol, XLogP of 4.07, 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-cyclohexylthiourea is sourced from PubChem (CID 805682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).