[2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid

C13H12Br2N2O2S — CID 141096338

IUPAC[2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid
SMILESCN(Cc1ccc(Br)s1)c1ccc(NC(=O)O)c(Br)c1
InChIInChI=1S/C13H12Br2N2O2S/c1-17(7-9-3-5-12(15)20-9)8-2-4-11(10(14)6-8)16-13(18)19/h2-6,16H,7H2,1H3,(H,18,19)
InChIKeyBRJBUWYNNQNJPG-UHFFFAOYSA-N
MW420.13 g/mol
LogP5.00
Rot. Bonds4

About [2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid

[2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid (PubChem CID 141096338) has the molecular formula C13H12Br2N2O2S and a molecular weight of 420.13 g/mol. Its IUPAC name is [2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid
PubChem CID141096338
Molecular FormulaC13H12Br2N2O2S
Molecular Weight420.13 g/mol
Exact Mass417.90
IUPAC Name[2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid
SMILESCN(Cc1ccc(Br)s1)c1ccc(NC(=O)O)c(Br)c1
InChIInChI=1S/C13H12Br2N2O2S/c1-17(7-9-3-5-12(15)20-9)8-2-4-11(10(14)6-8)16-13(18)19/h2-6,16H,7H2,1H3,(H,18,19)
InChIKeyBRJBUWYNNQNJPG-UHFFFAOYSA-N
XLogP5.00
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid
CID 117043131
4-N-[(5-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123916
3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine
CID 61295641
2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid
CID 60840253
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
[4-[(5-bromothiophen-2-yl)methylamino]-2-chlorophenyl]carbamic acid
CID 141181051
2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
CID 62638904
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(3,4-dimethylphenyl)acetamide
CID 9299122
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-ethylacetamide
CID 60670553
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid
CID 62136632
(2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide
CID 26435325
2-[(5-bromothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042686

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid?
The IUPAC name of [2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid (CID 141096338) is [2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid.
What is the SMILES notation for [2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid?
The canonical SMILES for [2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid is CN(Cc1ccc(Br)s1)c1ccc(NC(=O)O)c(Br)c1.
What is the InChIKey of [2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid?
The InChIKey is BRJBUWYNNQNJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O2S/c1-17(7-9-3-5-12(15)20-9)8-2-4-11(10(14)6-8)16-13(18)19/h2-6,16H,7H2,1H3,(H,18,19).
What are the key properties of [2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid?
[2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid has a molecular weight of 420.13 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid is sourced from PubChem (CID 141096338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).