3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea

C11H18BrN3OS — CID 102837191

IUPAC3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
SMILESCc1sc(CNCCNC(=O)N(C)C)cc1Br
InChIInChI=1S/C11H18BrN3OS/c1-8-10(12)6-9(17-8)7-13-4-5-14-11(16)15(2)3/h6,13H,4-5,7H2,1-3H3,(H,14,16)
InChIKeyPETFDRJPHLHFTB-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.18
Rot. Bonds5

About 3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea

3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea (PubChem CID 102837191) has the molecular formula C11H18BrN3OS and a molecular weight of 320.26 g/mol. Its IUPAC name is 3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
PubChem CID102837191
Molecular FormulaC11H18BrN3OS
Molecular Weight320.26 g/mol
Exact Mass319.04
IUPAC Name3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
SMILESCc1sc(CNCCNC(=O)N(C)C)cc1Br
InChIInChI=1S/C11H18BrN3OS/c1-8-10(12)6-9(17-8)7-13-4-5-14-11(16)15(2)3/h6,13H,4-5,7H2,1-3H3,(H,14,16)
InChIKeyPETFDRJPHLHFTB-UHFFFAOYSA-N
XLogP2.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 113483311
3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116011
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-methylacetamide
CID 102831548
3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 83115789
2-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethoxy]ethanol
CID 102831297
tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257397
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxyethanamine
CID 102831713
3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 102837365
3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 75450544
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845049
3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116397
3-[2-[(4-methoxy-3-methylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83117123

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea (CID 102837191) is 3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea is Cc1sc(CNCCNC(=O)N(C)C)cc1Br.
What is the InChIKey of 3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is PETFDRJPHLHFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3OS/c1-8-10(12)6-9(17-8)7-13-4-5-14-11(16)15(2)3/h6,13H,4-5,7H2,1-3H3,(H,14,16).
What are the key properties of 3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea?
3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 320.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 102837191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).