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

C17H19BrN2OS — CID 8768682

IUPAC1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1ccc(CNC(=S)N(C)Cc2ccccc2Br)cc1
InChIInChI=1S/C17H19BrN2OS/c1-20(12-14-5-3-4-6-16(14)18)17(22)19-11-13-7-9-15(21-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyDASPULWUMCBSNM-UHFFFAOYSA-N
MW379.32 g/mol
LogP3.96
Rot. Bonds5

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

1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea (PubChem CID 8768682) has the molecular formula C17H19BrN2OS and a molecular weight of 379.32 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
PubChem CID8768682
Molecular FormulaC17H19BrN2OS
Molecular Weight379.32 g/mol
Exact Mass378.04
IUPAC Name1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1ccc(CNC(=S)N(C)Cc2ccccc2Br)cc1
InChIInChI=1S/C17H19BrN2OS/c1-20(12-14-5-3-4-6-16(14)18)17(22)19-11-13-7-9-15(21-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyDASPULWUMCBSNM-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
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

3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
CID 15366755
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8770326
N-[(2-bromophenyl)methyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 78780684
4-[[(4-methoxyphenyl)methylcarbamothioyl-methylamino]methyl]-N-methylbenzamide
CID 8500043
3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
CID 9054007
1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea
CID 8680260
1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
CID 17430467
1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 113218431
N-[(2-bromophenyl)methyl]-2-fluoro-4-methoxy-N-methylbenzamide
CID 55379395
2-[(2-bromophenyl)methyl-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
CID 87013075
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 7944515
3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561913

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea (CID 8768682) is 1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea is COc1ccc(CNC(=S)N(C)Cc2ccccc2Br)cc1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea?
The InChIKey is DASPULWUMCBSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2OS/c1-20(12-14-5-3-4-6-16(14)18)17(22)19-11-13-7-9-15(21-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,19,22).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea?
1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea has a molecular weight of 379.32 g/mol, XLogP of 3.96, 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-methoxyphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 8768682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).