1-(4-bromophenyl)-3-methylthiourea

C8H9BrN2S — CID 698298

IUPAC1-(4-bromophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C8H9BrN2S/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12)
InChIKeyRMHOFVOPHVEJKQ-UHFFFAOYSA-N
MW245.15 g/mol
LogP2.37
Rot. Bonds1

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

1-(4-bromophenyl)-3-methylthiourea (PubChem CID 698298) has the molecular formula C8H9BrN2S and a molecular weight of 245.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-methylthiourea
PubChem CID698298
Molecular FormulaC8H9BrN2S
Molecular Weight245.15 g/mol
Exact Mass243.97
IUPAC Name1-(4-bromophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C8H9BrN2S/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12)
InChIKeyRMHOFVOPHVEJKQ-UHFFFAOYSA-N
XLogP2.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 52.37
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-methylthiourea?
The IUPAC name of 1-(4-bromophenyl)-3-methylthiourea (CID 698298) is 1-(4-bromophenyl)-3-methylthiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-methylthiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-methylthiourea is CNC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-methylthiourea?
The InChIKey is RMHOFVOPHVEJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2S/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12).
What are the key properties of 1-(4-bromophenyl)-3-methylthiourea?
1-(4-bromophenyl)-3-methylthiourea has a molecular weight of 245.15 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-methylthiourea is sourced from PubChem (CID 698298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).