1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea

C17H19BrN2S — CID 133218028

IUPAC1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1cccc(Br)c1)c1ccccc1C
InChIInChI=1S/C17H19BrN2S/c1-3-16(15-10-5-4-7-12(15)2)20-17(21)19-14-9-6-8-13(18)11-14/h4-11,16H,3H2,1-2H3,(H2,19,20,21)
InChIKeyKOQFQNNYBWGAQK-UHFFFAOYSA-N
MW363.32 g/mol
LogP5.20
Rot. Bonds4

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

1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea (PubChem CID 133218028) has the molecular formula C17H19BrN2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
PubChem CID133218028
Molecular FormulaC17H19BrN2S
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1cccc(Br)c1)c1ccccc1C
InChIInChI=1S/C17H19BrN2S/c1-3-16(15-10-5-4-7-12(15)2)20-17(21)19-14-9-6-8-13(18)11-14/h4-11,16H,3H2,1-2H3,(H2,19,20,21)
InChIKeyKOQFQNNYBWGAQK-UHFFFAOYSA-N
XLogP5.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.32
LogP ≤ 55.20
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-(3-fluorophenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100745009
1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215701
1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100744697
1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methylphenyl)thiourea
CID 100730538
2-(3-bromoanilino)-2-(2-methylphenyl)ethanol
CID 61048065
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-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 92524501
1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216307

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea (CID 133218028) is 1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea is CCC(NC(=S)Nc1cccc(Br)c1)c1ccccc1C.
What is the InChIKey of 1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea?
The InChIKey is KOQFQNNYBWGAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2S/c1-3-16(15-10-5-4-7-12(15)2)20-17(21)19-14-9-6-8-13(18)11-14/h4-11,16H,3H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea?
1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea has a molecular weight of 363.32 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea is sourced from PubChem (CID 133218028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).