N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine

C12H14BrN3S2 — CID 55092254

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
SMILESCc1cnc(SCCNCc2cc(Br)cs2)nc1
InChIInChI=1S/C12H14BrN3S2/c1-9-5-15-12(16-6-9)17-3-2-14-7-11-4-10(13)8-18-11/h4-6,8,14H,2-3,7H2,1H3
InChIKeyLFFQBDYKELVZBJ-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.49
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine (PubChem CID 55092254) has the molecular formula C12H14BrN3S2 and a molecular weight of 344.30 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
PubChem CID55092254
Molecular FormulaC12H14BrN3S2
Molecular Weight344.30 g/mol
Exact Mass342.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
SMILESCc1cnc(SCCNCc2cc(Br)cs2)nc1
InChIInChI=1S/C12H14BrN3S2/c1-9-5-15-12(16-6-9)17-3-2-14-7-11-4-10(13)8-18-11/h4-6,8,14H,2-3,7H2,1H3
InChIKeyLFFQBDYKELVZBJ-UHFFFAOYSA-N
XLogP3.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-(1,3-oxazol-2-ylsulfanyl)ethanamine
CID 106925785
N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine
CID 62578173
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 62576331
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine
CID 107757286
N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine
CID 62577196
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyethylsulfanyl)ethanamine
CID 62577392
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine
CID 62578187
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 63238560
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine
CID 63516198
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
CID 28833347
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine
CID 60664796
2-(4-bromo-3,5-dimethylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107726659

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine (CID 55092254) is N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine is Cc1cnc(SCCNCc2cc(Br)cs2)nc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine?
The InChIKey is LFFQBDYKELVZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S2/c1-9-5-15-12(16-6-9)17-3-2-14-7-11-4-10(13)8-18-11/h4-6,8,14H,2-3,7H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine has a molecular weight of 344.30 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine is sourced from PubChem (CID 55092254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).