3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea

C9H10BrClN2S — CID 86221900

IUPAC3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C9H10BrClN2S/c1-13(2)9(14)12-8-4-3-6(11)5-7(8)10/h3-5H,1-2H3,(H,12,14)
InChIKeyNBHNOMABXORJOY-UHFFFAOYSA-N
MW293.62 g/mol
LogP3.36
Rot. Bonds1

About 3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea

3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea (PubChem CID 86221900) has the molecular formula C9H10BrClN2S and a molecular weight of 293.62 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea
PubChem CID86221900
Molecular FormulaC9H10BrClN2S
Molecular Weight293.62 g/mol
Exact Mass291.94
IUPAC Name3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C9H10BrClN2S/c1-13(2)9(14)12-8-4-3-6(11)5-7(8)10/h3-5H,1-2H3,(H,12,14)
InChIKeyNBHNOMABXORJOY-UHFFFAOYSA-N
XLogP3.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
3-(4-Bromophenyl)-1,1-dimethylthiourea
CID 5376123
N'-(4-bromo-3-chlorophenyl)-N,N-dimethylthiourea
CID 2731287
1-(4-Chlorophenyl)-3-ethylthiourea
CID 805806
N-Allyl-N'-(4-chlorophenyl)thiourea
CID 3003760
1-(4-Bromo-2-chlorophenyl)-3-methylthiourea
CID 2240581
N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide
CID 19653631
N'-(4-bromo-2-chlorophenyl)-N,N-dimethylthiourea
CID 2731288
N-butyl-N'-(4-chlorophenyl)thiourea
CID 1822627
1-(4-Chlorophenyl)-3-methylthiourea
CID 698296
1-(2-Bromophenyl)-3-methylthiourea
CID 2979890
2-Bromo-4-chloro-N-methylaniline--hydrogen chloride (1/1)
CID 53216830

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea?
The IUPAC name of 3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea (CID 86221900) is 3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea is CN(C)C(=S)Nc1ccc(Cl)cc1Br.
What is the InChIKey of 3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea?
The InChIKey is NBHNOMABXORJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2S/c1-13(2)9(14)12-8-4-3-6(11)5-7(8)10/h3-5H,1-2H3,(H,12,14).
What are the key properties of 3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea?
3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea has a molecular weight of 293.62 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenyl)-1,1-dimethylthiourea is sourced from PubChem (CID 86221900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).