1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea

C17H19BrN2O2S — CID 8682606

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea
SMILESCOc1ccc(NC(=S)N(C)Cc2cc(Br)ccc2OC)cc1
InChIInChI=1S/C17H19BrN2O2S/c1-20(11-12-10-13(18)4-9-16(12)22-3)17(23)19-14-5-7-15(21-2)8-6-14/h4-10H,11H2,1-3H3,(H,19,23)
InChIKeyNKSHDYIXYWDYMT-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.30
Rot. Bonds5

About 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea

1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea (PubChem CID 8682606) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea
PubChem CID8682606
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea
SMILESCOc1ccc(NC(=S)N(C)Cc2cc(Br)ccc2OC)cc1
InChIInChI=1S/C17H19BrN2O2S/c1-20(11-12-10-13(18)4-9-16(12)22-3)17(23)19-14-5-7-15(21-2)8-6-14/h4-10H,11H2,1-3H3,(H,19,23)
InChIKeyNKSHDYIXYWDYMT-UHFFFAOYSA-N
XLogP4.30
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide
CID 60628271
2-[(4-acetamidophenyl)sulfonylamino]-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 4789994
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119682810
1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea
CID 8680260
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 2531167
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 93367470
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 5201041
3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4988126
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267680
(2R)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267692

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea (CID 8682606) is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea is COc1ccc(NC(=S)N(C)Cc2cc(Br)ccc2OC)cc1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea?
The InChIKey is NKSHDYIXYWDYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c1-20(11-12-10-13(18)4-9-16(12)22-3)17(23)19-14-5-7-15(21-2)8-6-14/h4-10H,11H2,1-3H3,(H,19,23).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea?
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea has a molecular weight of 395.32 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea is sourced from PubChem (CID 8682606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).