1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea

C17H19BrN2S — CID 124748997

IUPAC1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea
SMILESCc1cc(Br)ccc1NC(=S)NCCCc1ccccc1
InChIInChI=1S/C17H19BrN2S/c1-13-12-15(18)9-10-16(13)20-17(21)19-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H2,19,20,21)
InChIKeyJTDCHMCLJHFXIO-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.68
Rot. Bonds5

About 1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea

1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea (PubChem CID 124748997) has the molecular formula C17H19BrN2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea
PubChem CID124748997
Molecular FormulaC17H19BrN2S
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea
SMILESCc1cc(Br)ccc1NC(=S)NCCCc1ccccc1
InChIInChI=1S/C17H19BrN2S/c1-13-12-15(18)9-10-16(13)20-17(21)19-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H2,19,20,21)
InChIKeyJTDCHMCLJHFXIO-UHFFFAOYSA-N
XLogP4.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7210075
5-bromo-2-methyl-N-(3-phenylpropyl)aniline
CID 43729393
1-(2-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8618240
1-(3-phenylpropyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2444360
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-amino-1-benzyl-3-(4-bromo-2-methylphenyl)thiourea
CID 134112957
1-amino-3-(4-bromo-2-methylphenyl)thiourea
CID 28934698
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
1-(4-chloro-2-methylphenyl)-3-(3-phenylpropyl)urea
CID 108990499
3-(4-bromo-2-methylanilino)-N-(2-phenylethyl)propanamide
CID 109024204

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea (CID 124748997) is 1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea is Cc1cc(Br)ccc1NC(=S)NCCCc1ccccc1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea?
The InChIKey is JTDCHMCLJHFXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2S/c1-13-12-15(18)9-10-16(13)20-17(21)19-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea?
1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea has a molecular weight of 363.32 g/mol, XLogP of 4.68, 5 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-(3-phenylpropyl)thiourea is sourced from PubChem (CID 124748997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).