5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile

C9H9BrN2S — CID 115675820

IUPAC5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile
SMILESC=C(Br)CNCc1ccc(C#N)s1
InChIInChI=1S/C9H9BrN2S/c1-7(10)5-12-6-9-3-2-8(4-11)13-9/h2-3,12H,1,5-6H2
InChIKeyZGCCSKRETYQKOL-UHFFFAOYSA-N
MW257.16 g/mol
LogP2.62
Rot. Bonds4

About 5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile

5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile (PubChem CID 115675820) has the molecular formula C9H9BrN2S and a molecular weight of 257.16 g/mol. Its IUPAC name is 5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile
PubChem CID115675820
Molecular FormulaC9H9BrN2S
Molecular Weight257.16 g/mol
Exact Mass255.97
IUPAC Name5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile
SMILESC=C(Br)CNCc1ccc(C#N)s1
InChIInChI=1S/C9H9BrN2S/c1-7(10)5-12-6-9-3-2-8(4-11)13-9/h2-3,12H,1,5-6H2
InChIKeyZGCCSKRETYQKOL-UHFFFAOYSA-N
XLogP2.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-hydroxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675303
5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]thiophene-2-carbonitrile
CID 115675572
tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate
CID 115978305
5-[[(1-hydroxycyclobutyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675851
5-[(2-ethylsulfinylethylamino)methyl]thiophene-2-carbonitrile
CID 115675853
3-[(5-cyanothiophen-2-yl)methylamino]propanamide
CID 115919596
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 103729197
5-[(2-ethoxyethylamino)methyl]thiophene-2-carbonitrile
CID 115675598
5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675383
5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile
CID 103729242
5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile
CID 115675923

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile (CID 115675820) is 5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile is C=C(Br)CNCc1ccc(C#N)s1.
What is the InChIKey of 5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile?
The InChIKey is ZGCCSKRETYQKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2S/c1-7(10)5-12-6-9-3-2-8(4-11)13-9/h2-3,12H,1,5-6H2.
What are the key properties of 5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile?
5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile has a molecular weight of 257.16 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).