1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea

C18H21BrN2S — CID 17269929

IUPAC1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C18H21BrN2S/c1-4-12(2)14-5-8-16(9-6-14)20-18(22)21-17-10-7-15(19)11-13(17)3/h5-12H,4H2,1-3H3,(H2,20,21,22)
InChIKeyKULBYALGOMFLBT-UHFFFAOYSA-N
MW377.35 g/mol
LogP6.08
Rot. Bonds4

About 1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea

1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea (PubChem CID 17269929) has the molecular formula C18H21BrN2S and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea
PubChem CID17269929
Molecular FormulaC18H21BrN2S
Molecular Weight377.35 g/mol
Exact Mass376.06
IUPAC Name1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C18H21BrN2S/c1-4-12(2)14-5-8-16(9-6-14)20-18(22)21-17-10-7-15(19)11-13(17)3/h5-12H,4H2,1-3H3,(H2,20,21,22)
InChIKeyKULBYALGOMFLBT-UHFFFAOYSA-N
XLogP6.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.35
LogP ≤ 56.08
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-methylphenyl)-3-ethylthiourea
CID 8682351
1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea
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1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea
CID 4036004
1-(4-bromo-2-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991649
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
N-[4-[(2S)-butan-2-yl]-2-methylphenyl]acetamide
CID 142207659
1-amino-3-(4-bromo-2-methylphenyl)thiourea
CID 28934698
N-(4-bromo-2-methylphenyl)-2-(4-propan-2-ylanilino)acetamide
CID 99147022
4-bromo-N-(4-butan-2-ylphenyl)benzamide
CID 2842671
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 31378015
1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679001

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea (CID 17269929) is 1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea is CCC(C)c1ccc(NC(=S)Nc2ccc(Br)cc2C)cc1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea?
The InChIKey is KULBYALGOMFLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2S/c1-4-12(2)14-5-8-16(9-6-14)20-18(22)21-17-10-7-15(19)11-13(17)3/h5-12H,4H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea?
1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea has a molecular weight of 377.35 g/mol, XLogP of 6.08, 4 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-(4-butan-2-ylphenyl)thiourea is sourced from PubChem (CID 17269929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).