1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine

C11H19BrN2S2 — CID 112657411

IUPAC1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine
SMILESCSCCN(C)C(c1cc(Br)cs1)C(C)N
InChIInChI=1S/C11H19BrN2S2/c1-8(13)11(14(2)4-5-15-3)10-6-9(12)7-16-10/h6-8,11H,4-5,13H2,1-3H3
InChIKeyOUMHCOSCVJQSDU-UHFFFAOYSA-N
MW323.33 g/mol
LogP3.19
Rot. Bonds6

About 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine

1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine (PubChem CID 112657411) has the molecular formula C11H19BrN2S2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine
PubChem CID112657411
Molecular FormulaC11H19BrN2S2
Molecular Weight323.33 g/mol
Exact Mass322.02
IUPAC Name1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine
SMILESCSCCN(C)C(c1cc(Br)cs1)C(C)N
InChIInChI=1S/C11H19BrN2S2/c1-8(13)11(14(2)4-5-15-3)10-6-9(12)7-16-10/h6-8,11H,4-5,13H2,1-3H3
InChIKeyOUMHCOSCVJQSDU-UHFFFAOYSA-N
XLogP3.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine (CID 112657411) is 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine is CSCCN(C)C(c1cc(Br)cs1)C(C)N.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine?
The InChIKey is OUMHCOSCVJQSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2S2/c1-8(13)11(14(2)4-5-15-3)10-6-9(12)7-16-10/h6-8,11H,4-5,13H2,1-3H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine?
1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine has a molecular weight of 323.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine is sourced from PubChem (CID 112657411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).