1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea

C17H19BrN2OS — CID 8680260

IUPAC1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea
SMILESCCOc1ccc(NC(=S)N(C)Cc2ccccc2Br)cc1
InChIInChI=1S/C17H19BrN2OS/c1-3-21-15-10-8-14(9-11-15)19-17(22)20(2)12-13-6-4-5-7-16(13)18/h4-11H,3,12H2,1-2H3,(H,19,22)
InChIKeyWPUPOMVQLAOHPP-UHFFFAOYSA-N
MW379.32 g/mol
LogP4.68
Rot. Bonds5

About 1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea

1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea (PubChem CID 8680260) has the molecular formula C17H19BrN2OS and a molecular weight of 379.32 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea
PubChem CID8680260
Molecular FormulaC17H19BrN2OS
Molecular Weight379.32 g/mol
Exact Mass378.04
IUPAC Name1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea
SMILESCCOc1ccc(NC(=S)N(C)Cc2ccccc2Br)cc1
InChIInChI=1S/C17H19BrN2OS/c1-3-21-15-10-8-14(9-11-15)19-17(22)20(2)12-13-6-4-5-7-16(13)18/h4-11H,3,12H2,1-2H3,(H,19,22)
InChIKeyWPUPOMVQLAOHPP-UHFFFAOYSA-N
XLogP4.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510
2-(4-acetamidophenoxy)-N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 84601844
1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
CID 8680251
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea
CID 8768680
3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea
CID 8682661
3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea
CID 8627705
N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 31215288
3-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)carbamothioylamino]-1-methylthiourea
CID 2370211
1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679571
3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea
CID 23855801
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea
CID 8682606

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea (CID 8680260) is 1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea is CCOc1ccc(NC(=S)N(C)Cc2ccccc2Br)cc1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea?
The InChIKey is WPUPOMVQLAOHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2OS/c1-3-21-15-10-8-14(9-11-15)19-17(22)20(2)12-13-6-4-5-7-16(13)18/h4-11H,3,12H2,1-2H3,(H,19,22).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea?
1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea has a molecular weight of 379.32 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea is sourced from PubChem (CID 8680260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).