3-(4-bromophenyl)-1,1-dimethylthiourea

C9H11BrN2S — CID 5376123

IUPAC3-(4-bromophenyl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C9H11BrN2S/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
InChIKeyYZPBPTSRPUXFGV-UHFFFAOYSA-N
MW259.17 g/mol
LogP2.71
Rot. Bonds1

About 3-(4-bromophenyl)-1,1-dimethylthiourea

3-(4-bromophenyl)-1,1-dimethylthiourea (PubChem CID 5376123) has the molecular formula C9H11BrN2S and a molecular weight of 259.17 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,1-dimethylthiourea
PubChem CID5376123
Molecular FormulaC9H11BrN2S
Molecular Weight259.17 g/mol
Exact Mass257.98
IUPAC Name3-(4-bromophenyl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C9H11BrN2S/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
InChIKeyYZPBPTSRPUXFGV-UHFFFAOYSA-N
XLogP2.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 3-(4-bromophenyl)-1,1-dimethylthiourea?
The IUPAC name of 3-(4-bromophenyl)-1,1-dimethylthiourea (CID 5376123) is 3-(4-bromophenyl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(4-bromophenyl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(4-bromophenyl)-1,1-dimethylthiourea is CN(C)C(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1,1-dimethylthiourea?
The InChIKey is YZPBPTSRPUXFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13).
What are the key properties of 3-(4-bromophenyl)-1,1-dimethylthiourea?
3-(4-bromophenyl)-1,1-dimethylthiourea has a molecular weight of 259.17 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1,1-dimethylthiourea is sourced from PubChem (CID 5376123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).