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

C18H21BrN2S — CID 133218044

IUPAC1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1ccc(Br)c(C)c1)c1ccccc1C
InChIInChI=1S/C18H21BrN2S/c1-4-17(15-8-6-5-7-12(15)2)21-18(22)20-14-9-10-16(19)13(3)11-14/h5-11,17H,4H2,1-3H3,(H2,20,21,22)
InChIKeyOZDQOCZNFQEZOH-UHFFFAOYSA-N
MW377.35 g/mol
LogP5.50
Rot. Bonds4

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

1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea (PubChem CID 133218044) has the molecular formula C18H21BrN2S and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea
PubChem CID133218044
Molecular FormulaC18H21BrN2S
Molecular Weight377.35 g/mol
Exact Mass376.06
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1ccc(Br)c(C)c1)c1ccccc1C
InChIInChI=1S/C18H21BrN2S/c1-4-17(15-8-6-5-7-12(15)2)21-18(22)20-14-9-10-16(19)13(3)11-14/h5-11,17H,4H2,1-3H3,(H2,20,21,22)
InChIKeyOZDQOCZNFQEZOH-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
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-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218028
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650374
1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745811
1-(3-fluorophenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100745009
1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100744697
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100651983
1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215512
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea
CID 100745002
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100744632
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
CID 100744119
1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 8900458
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea (CID 133218044) is 1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea is CCC(NC(=S)Nc1ccc(Br)c(C)c1)c1ccccc1C.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea?
The InChIKey is OZDQOCZNFQEZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2S/c1-4-17(15-8-6-5-7-12(15)2)21-18(22)20-14-9-10-16(19)13(3)11-14/h5-11,17H,4H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea has a molecular weight of 377.35 g/mol, XLogP of 5.50, 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-[1-(2-methylphenyl)propyl]thiourea is sourced from PubChem (CID 133218044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).