1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea

C10H13BrN2S — CID 116509575

IUPAC1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea
SMILESCNC(=S)Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C10H13BrN2S/c1-6-4-7(2)9(8(11)5-6)13-10(14)12-3/h4-5H,1-3H3,(H2,12,13,14)
InChIKeyMSQIFRBFVUNLRY-UHFFFAOYSA-N
MW273.20 g/mol
LogP2.98
Rot. Bonds1

About 1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea

1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea (PubChem CID 116509575) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea
PubChem CID116509575
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea
SMILESCNC(=S)Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C10H13BrN2S/c1-6-4-7(2)9(8(11)5-6)13-10(14)12-3/h4-5H,1-3H3,(H2,12,13,14)
InChIKeyMSQIFRBFVUNLRY-UHFFFAOYSA-N
XLogP2.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 52.98
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

1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea
CID 116509583
1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea
CID 116509578
1,3-bis(2,4,6-trimethylphenyl)thiourea
CID 2307469
1-(2-bromo-4-methylphenyl)-3-methylthiourea
CID 7941197
1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea
CID 3682558
1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea
CID 19679745
(2,4,6-trimethylphenyl)thiourea
CID 2731118
1-(2-bromo-3-methylphenyl)-3-methylthiourea
CID 89328115
1-(3-bromo-2-methylphenyl)-3-methylthiourea
CID 103638933
1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea
CID 5073311
N-(2-bromo-4,6-dimethylphenyl)-4-fluoro-2-methylbenzamide
CID 115745964
cyclopentyl N-(2-bromo-4,6-dimethylphenyl)carbamate
CID 112738566

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea?
The IUPAC name of 1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea (CID 116509575) is 1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea.
What is the SMILES notation for 1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea?
The canonical SMILES for 1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea is CNC(=S)Nc1c(C)cc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea?
The InChIKey is MSQIFRBFVUNLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-6-4-7(2)9(8(11)5-6)13-10(14)12-3/h4-5H,1-3H3,(H2,12,13,14).
What are the key properties of 1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea?
1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea has a molecular weight of 273.20 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea is sourced from PubChem (CID 116509575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).