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

C16H17BrN2S — CID 2442587

IUPAC1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea
SMILESCc1cc(Br)ccc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H17BrN2S/c1-12-11-14(17)7-8-15(12)19-16(20)18-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,19,20)
InChIKeyAKPJLXHDLXRGMI-UHFFFAOYSA-N
MW349.30 g/mol
LogP4.29
Rot. Bonds4

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

1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea (PubChem CID 2442587) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea
PubChem CID2442587
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea
SMILESCc1cc(Br)ccc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H17BrN2S/c1-12-11-14(17)7-8-15(12)19-16(20)18-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,19,20)
InChIKeyAKPJLXHDLXRGMI-UHFFFAOYSA-N
XLogP4.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.29
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

N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide
CID 2725452
1-Benzyl-3-(2,5-dimethylphenyl)thiourea
CID 820144
1-(2,3-Dimethylphenyl)-3-(2-phenylethyl)thiourea
CID 800320
1-Cyclohexyl-3-(2-propan-2-ylphenyl)thiourea
CID 4076591
1-(4-Bromophenyl)-3-(3-phenylpropyl)thiourea
CID 19650086
1-(4-Bromo-2-methylphenyl)-3-cyclopentylthiourea
CID 20413440
N-(4-bromo-2-fluorophenyl)-N'-(2-phenylethyl)thiourea
CID 1250831
1-(1,2-Diphenylethyl)-3-(ortho-tolyl)-2-thiourea
CID 5074754
1-(4-Bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 1906470
N-(4-bromo-2-methylphenyl)-N'-(3,5-dimethylphenyl)thiourea
CID 2731494

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea (CID 2442587) is 1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea is Cc1cc(Br)ccc1NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is AKPJLXHDLXRGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-12-11-14(17)7-8-15(12)19-16(20)18-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,19,20).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea?
1-(4-bromo-2-methylphenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 349.30 g/mol, XLogP of 4.29, 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-(2-phenylethyl)thiourea is sourced from PubChem (CID 2442587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).