N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine

C14H21BrN4S — CID 66130408

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
SMILESCCCn1cncc1C(CN)N(C)Cc1csc(Br)c1
InChIInChI=1S/C14H21BrN4S/c1-3-4-19-10-17-7-13(19)12(6-16)18(2)8-11-5-14(15)20-9-11/h5,7,9-10,12H,3-4,6,8,16H2,1-2H3
InChIKeyIBILUMCKYSSMPI-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.25
Rot. Bonds7

About N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine (PubChem CID 66130408) has the molecular formula C14H21BrN4S and a molecular weight of 357.32 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
PubChem CID66130408
Molecular FormulaC14H21BrN4S
Molecular Weight357.32 g/mol
Exact Mass356.07
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
SMILESCCCn1cncc1C(CN)N(C)Cc1csc(Br)c1
InChIInChI=1S/C14H21BrN4S/c1-3-4-19-10-17-7-13(19)12(6-16)18(2)8-11-5-14(15)20-9-11/h5,7,9-10,12H,3-4,6,8,16H2,1-2H3
InChIKeyIBILUMCKYSSMPI-UHFFFAOYSA-N
XLogP3.25
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine (CID 66130408) is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine is CCCn1cncc1C(CN)N(C)Cc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine?
The InChIKey is IBILUMCKYSSMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4S/c1-3-4-19-10-17-7-13(19)12(6-16)18(2)8-11-5-14(15)20-9-11/h5,7,9-10,12H,3-4,6,8,16H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine?
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine has a molecular weight of 357.32 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 66130408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).