1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea

C17H19BrN2OS — CID 3869788

IUPAC1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea
SMILESCc1cc(Br)ccc1NC(=O)NCCSCc1ccccc1
InChIInChI=1S/C17H19BrN2OS/c1-13-11-15(18)7-8-16(13)20-17(21)19-9-10-22-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyPYALTSCCNFFTLT-UHFFFAOYSA-N
MW379.32 g/mol
LogP4.81
Rot. Bonds6

About 1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea

1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea (PubChem CID 3869788) has the molecular formula C17H19BrN2OS and a molecular weight of 379.32 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea
PubChem CID3869788
Molecular FormulaC17H19BrN2OS
Molecular Weight379.32 g/mol
Exact Mass378.04
IUPAC Name1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea
SMILESCc1cc(Br)ccc1NC(=O)NCCSCc1ccccc1
InChIInChI=1S/C17H19BrN2OS/c1-13-11-15(18)7-8-16(13)20-17(21)19-9-10-22-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyPYALTSCCNFFTLT-UHFFFAOYSA-N
XLogP4.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 4105609
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea
CID 108883260
1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214
1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 52565167
1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 3817217
(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 71569333
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
CID 100569621
1-(4-bromo-2-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974036

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea (CID 3869788) is 1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea is Cc1cc(Br)ccc1NC(=O)NCCSCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea?
The InChIKey is PYALTSCCNFFTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2OS/c1-13-11-15(18)7-8-16(13)20-17(21)19-9-10-22-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea?
1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea has a molecular weight of 379.32 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea is sourced from PubChem (CID 3869788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).