1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea

C19H23BrN2S — CID 100745811

IUPAC1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
SMILESCc1cc(NC(=S)N[C@@H](c2ccccc2C)C(C)C)ccc1Br
InChIInChI=1S/C19H23BrN2S/c1-12(2)18(16-8-6-5-7-13(16)3)22-19(23)21-15-9-10-17(20)14(4)11-15/h5-12,18H,1-4H3,(H2,21,22,23)/t18-/m1/s1
InChIKeyQVXYGCOCUALDFZ-GOSISDBHSA-N
MW391.38 g/mol
LogP5.75
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea

1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea (PubChem CID 100745811) has the molecular formula C19H23BrN2S and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
PubChem CID100745811
Molecular FormulaC19H23BrN2S
Molecular Weight391.38 g/mol
Exact Mass390.08
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
SMILESCc1cc(NC(=S)N[C@@H](c2ccccc2C)C(C)C)ccc1Br
InChIInChI=1S/C19H23BrN2S/c1-12(2)18(16-8-6-5-7-13(16)3)22-19(23)21-15-9-10-17(20)14(4)11-15/h5-12,18H,1-4H3,(H2,21,22,23)/t18-/m1/s1
InChIKeyQVXYGCOCUALDFZ-GOSISDBHSA-N
XLogP5.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.38
LogP ≤ 55.75
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-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218044
1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100745592
1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218095
1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218118
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
CID 100744119
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113
1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218127
1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745564
1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 8900458
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746464
1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218125
1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea
CID 2797636

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea (CID 100745811) is 1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea is Cc1cc(NC(=S)N[C@@H](c2ccccc2C)C(C)C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea?
The InChIKey is QVXYGCOCUALDFZ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23BrN2S/c1-12(2)18(16-8-6-5-7-13(16)3)22-19(23)21-15-9-10-17(20)14(4)11-15/h5-12,18H,1-4H3,(H2,21,22,23)/t18-/m1/s1.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea has a molecular weight of 391.38 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea is sourced from PubChem (CID 100745811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).