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

C13H19BrN4S — CID 66135324

IUPACN-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine
SMILESCCn1cncc1C(CN)N(C)Cc1csc(Br)c1
InChIInChI=1S/C13H19BrN4S/c1-3-18-9-16-6-12(18)11(5-15)17(2)7-10-4-13(14)19-8-10/h4,6,8-9,11H,3,5,7,15H2,1-2H3
InChIKeyHKYMRCNXQLPSPJ-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.86
Rot. Bonds6

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

N-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine (PubChem CID 66135324) has the molecular formula C13H19BrN4S and a molecular weight of 343.29 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine
PubChem CID66135324
Molecular FormulaC13H19BrN4S
Molecular Weight343.29 g/mol
Exact Mass342.05
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine
SMILESCCn1cncc1C(CN)N(C)Cc1csc(Br)c1
InChIInChI=1S/C13H19BrN4S/c1-3-18-9-16-6-12(18)11(5-15)17(2)7-10-4-13(14)19-8-10/h4,6,8-9,11H,3,5,7,15H2,1-2H3
InChIKeyHKYMRCNXQLPSPJ-UHFFFAOYSA-N
XLogP2.86
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.86
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]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine (CID 66135324) is N-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine is CCn1cncc1C(CN)N(C)Cc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine?
The InChIKey is HKYMRCNXQLPSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4S/c1-3-18-9-16-6-12(18)11(5-15)17(2)7-10-4-13(14)19-8-10/h4,6,8-9,11H,3,5,7,15H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine?
N-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine has a molecular weight of 343.29 g/mol, XLogP of 2.86, 6 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]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 66135324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).