1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine

C13H17BrN2S2 — CID 55021914

IUPAC1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine
SMILESCC(N)C(c1cccs1)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H17BrN2S2/c1-9(15)13(12-4-3-5-17-12)16(2)7-11-6-10(14)8-18-11/h3-6,8-9,13H,7,15H2,1-2H3
InChIKeyLRBDYYOLDZCDHS-UHFFFAOYSA-N
MW345.33 g/mol
LogP4.09
Rot. Bonds5

About 1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine

1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine (PubChem CID 55021914) has the molecular formula C13H17BrN2S2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine
PubChem CID55021914
Molecular FormulaC13H17BrN2S2
Molecular Weight345.33 g/mol
Exact Mass344.00
IUPAC Name1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine
SMILESCC(N)C(c1cccs1)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H17BrN2S2/c1-9(15)13(12-4-3-5-17-12)16(2)7-11-6-10(14)8-18-11/h3-6,8-9,13H,7,15H2,1-2H3
InChIKeyLRBDYYOLDZCDHS-UHFFFAOYSA-N
XLogP4.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine
CID 55017742
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine
CID 55022248
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 28833552
1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfonylethyl)propane-1,2-diamine
CID 79849781
1-N-methyl-1-N-(oxan-2-ylmethyl)-1-thiophen-2-ylpropane-1,2-diamine
CID 55021814
1-N-methyl-1-thiophen-3-yl-1-N-(2-thiophen-2-ylethyl)propane-1,2-diamine
CID 79475669
1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine
CID 112657411
3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine
CID 114055996
1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine
CID 55021630
1-N,1-N-bis(2-methoxyethyl)-1-thiophen-2-ylpropane-1,2-diamine
CID 55021667
4-bromo-2-(4-thiophen-2-ylbutyl)thiophene
CID 58276498

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine?
The IUPAC name of 1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine (CID 55021914) is 1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine?
The canonical SMILES for 1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine is CC(N)C(c1cccs1)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine?
The InChIKey is LRBDYYOLDZCDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S2/c1-9(15)13(12-4-3-5-17-12)16(2)7-11-6-10(14)8-18-11/h3-6,8-9,13H,7,15H2,1-2H3.
What are the key properties of 1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine?
1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine has a molecular weight of 345.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine is sourced from PubChem (CID 55021914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).