(4-bromophenyl)methylthiourea

C8H9BrN2S — CID 19856914

IUPAC(4-bromophenyl)methylthiourea
SMILESNC(=S)NCc1ccc(Br)cc1
InChIInChI=1S/C8H9BrN2S/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
InChIKeyQGVQYFXSPFPZCX-UHFFFAOYSA-N
MW245.14 g/mol
LogP1.78
Rot. Bonds2

About (4-bromophenyl)methylthiourea

(4-bromophenyl)methylthiourea (PubChem CID 19856914) has the molecular formula C8H9BrN2S and a molecular weight of 245.14 g/mol. Its IUPAC name is (4-bromophenyl)methylthiourea.

Molecular Properties

Compound Name(4-bromophenyl)methylthiourea
PubChem CID19856914
Molecular FormulaC8H9BrN2S
Molecular Weight245.14 g/mol
Exact Mass243.97
IUPAC Name(4-bromophenyl)methylthiourea
SMILESNC(=S)NCc1ccc(Br)cc1
InChIInChI=1S/C8H9BrN2S/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
InChIKeyQGVQYFXSPFPZCX-UHFFFAOYSA-N
XLogP1.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 51.78
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 (4-bromophenyl)methylthiourea?
The IUPAC name of (4-bromophenyl)methylthiourea (CID 19856914) is (4-bromophenyl)methylthiourea.
What is the SMILES notation for (4-bromophenyl)methylthiourea?
The canonical SMILES for (4-bromophenyl)methylthiourea is NC(=S)NCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methylthiourea?
The InChIKey is QGVQYFXSPFPZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2S/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12).
What are the key properties of (4-bromophenyl)methylthiourea?
(4-bromophenyl)methylthiourea has a molecular weight of 245.14 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methylthiourea is sourced from PubChem (CID 19856914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).