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

C10H13BrN2S — CID 71348141

IUPAC3-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea
SMILESCc1ccc(NC(=S)N(C)C)c(Br)c1
InChIInChI=1S/C10H13BrN2S/c1-7-4-5-9(8(11)6-7)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
InChIKeyQVPYMPDYMFOSOC-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.02
Rot. Bonds1

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

3-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea (PubChem CID 71348141) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea
PubChem CID71348141
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name3-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea
SMILESCc1ccc(NC(=S)N(C)C)c(Br)c1
InChIInChI=1S/C10H13BrN2S/c1-7-4-5-9(8(11)6-7)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
InChIKeyQVPYMPDYMFOSOC-UHFFFAOYSA-N
XLogP3.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.02
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-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea (CID 71348141) is 3-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea is Cc1ccc(NC(=S)N(C)C)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea?
The InChIKey is QVPYMPDYMFOSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-7-4-5-9(8(11)6-7)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14).
What are the key properties of 3-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea?
3-(2-bromo-4-methylphenyl)-1,1-dimethylthiourea has a molecular weight of 273.20 g/mol, XLogP of 3.02, 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-methylphenyl)-1,1-dimethylthiourea is sourced from PubChem (CID 71348141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).