2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H18BrN3S — CID 82690014

IUPAC2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(Cn1ccnc1)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C14H18BrN3S/c1-10(8-18-6-5-16-9-18)17-12-3-2-4-13-11(12)7-14(15)19-13/h5-7,9-10,12,17H,2-4,8H2,1H3
InChIKeyZPVOBNBXEHZJGH-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.76
Rot. Bonds4

About 2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690014) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690014
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(Cn1ccnc1)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C14H18BrN3S/c1-10(8-18-6-5-16-9-18)17-12-3-2-4-13-11(12)7-14(15)19-13/h5-7,9-10,12,17H,2-4,8H2,1H3
InChIKeyZPVOBNBXEHZJGH-UHFFFAOYSA-N
XLogP3.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690014) is 2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(Cn1ccnc1)NC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is ZPVOBNBXEHZJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-10(8-18-6-5-16-9-18)17-12-3-2-4-13-11(12)7-14(15)19-13/h5-7,9-10,12,17H,2-4,8H2,1H3.
What are the key properties of 2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 340.29 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).