1-(5-bromothiophen-2-yl)propane-1,3-diimine

C7H7BrN2S — CID 123383852

IUPAC1-(5-bromothiophen-2-yl)propane-1,3-diimine
SMILES[H]/N=C/C/C(=N\[H])c1ccc(Br)s1
InChIInChI=1S/C7H7BrN2S/c8-7-2-1-6(11-7)5(10)3-4-9/h1-2,4,9-10H,3H2/b9-4+,10-5+
InChIKeyAOHDLNDMRZLGCY-LUZURFALSA-N
MW231.12 g/mol
LogP2.92
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)propane-1,3-diimine

1-(5-bromothiophen-2-yl)propane-1,3-diimine (PubChem CID 123383852) has the molecular formula C7H7BrN2S and a molecular weight of 231.12 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)propane-1,3-diimine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)propane-1,3-diimine
PubChem CID123383852
Molecular FormulaC7H7BrN2S
Molecular Weight231.12 g/mol
Exact Mass229.95
IUPAC Name1-(5-bromothiophen-2-yl)propane-1,3-diimine
SMILES[H]/N=C/C/C(=N\[H])c1ccc(Br)s1
InChIInChI=1S/C7H7BrN2S/c8-7-2-1-6(11-7)5(10)3-4-9/h1-2,4,9-10H,3H2/b9-4+,10-5+
InChIKeyAOHDLNDMRZLGCY-LUZURFALSA-N
XLogP2.92
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-bromothiophene-2-carboximidamide;hydrochloride
CID 44607693
3-(5-bromothiophen-2-yl)but-3-enal
CID 117268804
3-(5-bromothiophen-2-yl)-5-iminopentanal
CID 174528333
N'-amino-5-bromothiophene-2-carboximidamide
CID 61351595
1-(5-bromothiophen-2-yl)-3-cyclopentylpropan-1-one
CID 61103392
1-(5-bromothiophen-2-yl)-2-(cyclopentylmethylsulfonyl)ethanone
CID 64637362
2-bromo-5-[bromo(cyclopentylidene)methyl]thiophene
CID 10734574
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid
CID 53396221
1-(5-bromothiophen-2-yl)butane-1,3-dione
CID 42614631
N-[2-(5-bromothiophen-2-yl)prop-2-enyl]methanimine
CID 91360274
(E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile
CID 82084837

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)propane-1,3-diimine?
The IUPAC name of 1-(5-bromothiophen-2-yl)propane-1,3-diimine (CID 123383852) is 1-(5-bromothiophen-2-yl)propane-1,3-diimine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)propane-1,3-diimine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)propane-1,3-diimine is [H]/N=C/C/C(=N\[H])c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)propane-1,3-diimine?
The InChIKey is AOHDLNDMRZLGCY-LUZURFALSA-N. The full InChI is InChI=1S/C7H7BrN2S/c8-7-2-1-6(11-7)5(10)3-4-9/h1-2,4,9-10H,3H2/b9-4+,10-5+.
What are the key properties of 1-(5-bromothiophen-2-yl)propane-1,3-diimine?
1-(5-bromothiophen-2-yl)propane-1,3-diimine has a molecular weight of 231.12 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)propane-1,3-diimine is sourced from PubChem (CID 123383852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).