N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine

C9H13BrClNS2 — CID 102837449

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C9H13BrClNS2/c1-6(13-2)4-12-5-7-3-8(10)9(11)14-7/h3,6,12H,4-5H2,1-2H3
InChIKeyVEDQLILJTCXSEK-UHFFFAOYSA-N
MW314.70 g/mol
LogP4.01
Rot. Bonds5

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine (PubChem CID 102837449) has the molecular formula C9H13BrClNS2 and a molecular weight of 314.70 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine
PubChem CID102837449
Molecular FormulaC9H13BrClNS2
Molecular Weight314.70 g/mol
Exact Mass312.94
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C9H13BrClNS2/c1-6(13-2)4-12-5-7-3-8(10)9(11)14-7/h3,6,12H,4-5H2,1-2H3
InChIKeyVEDQLILJTCXSEK-UHFFFAOYSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]propan-2-amine
CID 102829960
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
CID 102835909
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 103527680
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 102837874
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757568
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine
CID 102837533
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757558
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 102830221
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 102834762
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol
CID 103527593
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
CID 102830641
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol
CID 103527434

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine (CID 102837449) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine is CSC(C)CNCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine?
The InChIKey is VEDQLILJTCXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClNS2/c1-6(13-2)4-12-5-7-3-8(10)9(11)14-7/h3,6,12H,4-5H2,1-2H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine has a molecular weight of 314.70 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 102837449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).