1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine

C13H23BrN2S2 — CID 102839988

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCSCCC(C)N(C)C(CN)c1cc(Br)c(C)s1
InChIInChI=1S/C13H23BrN2S2/c1-9(5-6-17-4)16(3)12(8-15)13-7-11(14)10(2)18-13/h7,9,12H,5-6,8,15H2,1-4H3
InChIKeyLEJKFJKFUCKPLN-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.89
Rot. Bonds7

About 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine

1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine (PubChem CID 102839988) has the molecular formula C13H23BrN2S2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine
PubChem CID102839988
Molecular FormulaC13H23BrN2S2
Molecular Weight351.38 g/mol
Exact Mass350.05
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCSCCC(C)N(C)C(CN)c1cc(Br)c(C)s1
InChIInChI=1S/C13H23BrN2S2/c1-9(5-6-17-4)16(3)12(8-15)13-7-11(14)10(2)18-13/h7,9,12H,5-6,8,15H2,1-4H3
InChIKeyLEJKFJKFUCKPLN-UHFFFAOYSA-N
XLogP3.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine
CID 107869560
1-(4-bromo-5-methylthiophen-2-yl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine
CID 102838940
1-(5-bromothiophen-2-yl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112657747
1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 102839682
1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 102839141
1-(5-bromothiophen-2-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571920
1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838611
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 114453537
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 102838561
1-(4-bromo-5-methylthiophen-2-yl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
CID 102838866
1-(4-bromo-5-methylthiophen-2-yl)-N-cyclopentyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 102839739
1-(4-bromo-5-methylthiophen-2-yl)-N-[(3-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838606

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine (CID 102839988) is 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine is CSCCC(C)N(C)C(CN)c1cc(Br)c(C)s1.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The InChIKey is LEJKFJKFUCKPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2S2/c1-9(5-6-17-4)16(3)12(8-15)13-7-11(14)10(2)18-13/h7,9,12H,5-6,8,15H2,1-4H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine has a molecular weight of 351.38 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 102839988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).