1-(4-bromo-2-chlorophenyl)-3-methylthiourea

C8H8BrClN2S — CID 2240581

IUPAC1-(4-bromo-2-chlorophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C8H8BrClN2S/c1-11-8(13)12-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H2,11,12,13)
InChIKeyLXSVLJOSFCRPPA-UHFFFAOYSA-N
MW279.59 g/mol
LogP3.02
Rot. Bonds1

About 1-(4-bromo-2-chlorophenyl)-3-methylthiourea

1-(4-bromo-2-chlorophenyl)-3-methylthiourea (PubChem CID 2240581) has the molecular formula C8H8BrClN2S and a molecular weight of 279.59 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-methylthiourea
PubChem CID2240581
Molecular FormulaC8H8BrClN2S
Molecular Weight279.59 g/mol
Exact Mass277.93
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C8H8BrClN2S/c1-11-8(13)12-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H2,11,12,13)
InChIKeyLXSVLJOSFCRPPA-UHFFFAOYSA-N
XLogP3.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.59
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Bromophenyl)-1,1-dimethylthiourea
CID 5376123
N'-(4-bromo-3-chlorophenyl)-N,N-dimethylthiourea
CID 2731287
N-(4-bromo-2-chlorophenyl)-N'-(3-hydroxypropyl)thiourea
CID 2731282
Urea, 1-allyl-3-(o-chlorophenyl)-2-thio-
CID 3038043
1-(4-Bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 3901767
N-(4-bromo-2-chlorophenyl)-N'-cyclopropylurea
CID 6466991
1-(4-Bromo-2-chlorophenyl)-3-propan-2-ylurea
CID 6467204
N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide
CID 19653631
N'-(4-bromo-2-chlorophenyl)-N,N-dimethylthiourea
CID 2731288
1-(4-Bromophenyl)-3-methylthiourea
CID 698298
1-(4-Bromo-2-chlorophenyl)-3-butan-2-ylurea
CID 6466772
N-(4-bromo-2-chlorophenyl)-N'-(3-methoxypropyl)urea
CID 2211253

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-methylthiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-methylthiourea (CID 2240581) is 1-(4-bromo-2-chlorophenyl)-3-methylthiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-methylthiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-methylthiourea is CNC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-methylthiourea?
The InChIKey is LXSVLJOSFCRPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClN2S/c1-11-8(13)12-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H2,11,12,13).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-methylthiourea?
1-(4-bromo-2-chlorophenyl)-3-methylthiourea has a molecular weight of 279.59 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-methylthiourea is sourced from PubChem (CID 2240581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).