3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea

C13H14BrN3OS — CID 54986825

IUPAC3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea
SMILESCN(Cc1csc(Br)c1)C(=O)Nc1cccc(N)c1
InChIInChI=1S/C13H14BrN3OS/c1-17(7-9-5-12(14)19-8-9)13(18)16-11-4-2-3-10(15)6-11/h2-6,8H,7,15H2,1H3,(H,16,18)
InChIKeyMIXDJHWJKJUUEH-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.76
Rot. Bonds3

About 3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea

3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea (PubChem CID 54986825) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea
PubChem CID54986825
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea
SMILESCN(Cc1csc(Br)c1)C(=O)Nc1cccc(N)c1
InChIInChI=1S/C13H14BrN3OS/c1-17(7-9-5-12(14)19-8-9)13(18)16-11-4-2-3-10(15)6-11/h2-6,8H,7,15H2,1H3,(H,16,18)
InChIKeyMIXDJHWJKJUUEH-UHFFFAOYSA-N
XLogP3.76
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
CID 47390277
1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea
CID 107653640
3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide
CID 80700446
3-(3-aminophenyl)-1-[2-(dimethylamino)ethyl]-1-methylurea
CID 63701302
1-[(3-aminophenyl)methyl]-1-methyl-3-(4-methylphenyl)urea
CID 43457897
3-(3-aminophenyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 43526496
1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 31770987
1-[[4-(aminomethyl)phenyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 60921949
3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
CID 79863865
ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate
CID 47390511
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285378
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylbenzamide
CID 54983720

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea?
The IUPAC name of 3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea (CID 54986825) is 3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea?
The canonical SMILES for 3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea is CN(Cc1csc(Br)c1)C(=O)Nc1cccc(N)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea?
The InChIKey is MIXDJHWJKJUUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-17(7-9-5-12(14)19-8-9)13(18)16-11-4-2-3-10(15)6-11/h2-6,8H,7,15H2,1H3,(H,16,18).
What are the key properties of 3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea?
3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea has a molecular weight of 340.25 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 54986825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).