1-(4-bromo-2-methylphenyl)-3-ethylthiourea

C10H13BrN2S — CID 8682351

IUPAC1-(4-bromo-2-methylphenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(Br)cc1C
InChIInChI=1S/C10H13BrN2S/c1-3-12-10(14)13-9-5-4-8(11)6-7(9)2/h4-6H,3H2,1-2H3,(H2,12,13,14)
InChIKeyVYVWPQCKAHPRJJ-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.06
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)-3-ethylthiourea

1-(4-bromo-2-methylphenyl)-3-ethylthiourea (PubChem CID 8682351) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-ethylthiourea
PubChem CID8682351
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name1-(4-bromo-2-methylphenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(Br)cc1C
InChIInChI=1S/C10H13BrN2S/c1-3-12-10(14)13-9-5-4-8(11)6-7(9)2/h4-6H,3H2,1-2H3,(H2,12,13,14)
InChIKeyVYVWPQCKAHPRJJ-UHFFFAOYSA-N
XLogP3.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.06
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-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
1-amino-3-(4-bromo-2-methylphenyl)thiourea
CID 28934698
1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea
CID 124748997
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea
CID 17269929
4-bromo-N-ethyl-2-methylaniline
CID 23053407
1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7210075
1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea
CID 134119818
1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea
CID 115583610
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea
CID 11919348
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-ethylthiourea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-ethylthiourea (CID 8682351) is 1-(4-bromo-2-methylphenyl)-3-ethylthiourea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-ethylthiourea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-ethylthiourea is CCNC(=S)Nc1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-ethylthiourea?
The InChIKey is VYVWPQCKAHPRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-3-12-10(14)13-9-5-4-8(11)6-7(9)2/h4-6H,3H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-ethylthiourea?
1-(4-bromo-2-methylphenyl)-3-ethylthiourea has a molecular weight of 273.20 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-ethylthiourea is sourced from PubChem (CID 8682351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).