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

C17H19BrN2S — CID 19687745

IUPAC1-(4-bromo-2-ethylphenyl)-3-(2-phenylethyl)thiourea
SMILESCCc1cc(Br)ccc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C17H19BrN2S/c1-2-14-12-15(18)8-9-16(14)20-17(21)19-11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H2,19,20,21)
InChIKeyZLOALUTYQRNDPV-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.54
Rot. Bonds5

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

1-(4-bromo-2-ethylphenyl)-3-(2-phenylethyl)thiourea (PubChem CID 19687745) has the molecular formula C17H19BrN2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)-3-(2-phenylethyl)thiourea
PubChem CID19687745
Molecular FormulaC17H19BrN2S
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name1-(4-bromo-2-ethylphenyl)-3-(2-phenylethyl)thiourea
SMILESCCc1cc(Br)ccc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C17H19BrN2S/c1-2-14-12-15(18)8-9-16(14)20-17(21)19-11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H2,19,20,21)
InChIKeyZLOALUTYQRNDPV-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
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-ethylphenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)-3-(2-phenylethyl)thiourea (CID 19687745) is 1-(4-bromo-2-ethylphenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)-3-(2-phenylethyl)thiourea is CCc1cc(Br)ccc1NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is ZLOALUTYQRNDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2S/c1-2-14-12-15(18)8-9-16(14)20-17(21)19-11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2-ethylphenyl)-3-(2-phenylethyl)thiourea?
1-(4-bromo-2-ethylphenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 363.32 g/mol, XLogP of 4.54, 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-ethylphenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 19687745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).