N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine

C12H14BrN3S — CID 106577750

IUPACN-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine
SMILESCc1cn(C2CC2)c(NCc2sccc2Br)n1
InChIInChI=1S/C12H14BrN3S/c1-8-7-16(9-2-3-9)12(15-8)14-6-11-10(13)4-5-17-11/h4-5,7,9H,2-3,6H2,1H3,(H,14,15)
InChIKeyZHZXRCYAHNEFJJ-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.96
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine

N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine (PubChem CID 106577750) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine
PubChem CID106577750
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine
SMILESCc1cn(C2CC2)c(NCc2sccc2Br)n1
InChIInChI=1S/C12H14BrN3S/c1-8-7-16(9-2-3-9)12(15-8)14-6-11-10(13)4-5-17-11/h4-5,7,9H,2-3,6H2,1H3,(H,14,15)
InChIKeyZHZXRCYAHNEFJJ-UHFFFAOYSA-N
XLogP3.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine (CID 106577750) is N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine is Cc1cn(C2CC2)c(NCc2sccc2Br)n1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine?
The InChIKey is ZHZXRCYAHNEFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-8-7-16(9-2-3-9)12(15-8)14-6-11-10(13)4-5-17-11/h4-5,7,9H,2-3,6H2,1H3,(H,14,15).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine?
N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine has a molecular weight of 312.24 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine is sourced from PubChem (CID 106577750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).