5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile

C11H12N2S2 — CID 115675923

IUPAC5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile
SMILESC#CCSCCNCc1ccc(C#N)s1
InChIInChI=1S/C11H12N2S2/c1-2-6-14-7-5-13-9-11-4-3-10(8-12)15-11/h1,3-4,13H,5-7,9H2
InChIKeyINTCWDMUNUWDGF-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.08
Rot. Bonds6

About 5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile

5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile (PubChem CID 115675923) has the molecular formula C11H12N2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile
PubChem CID115675923
Molecular FormulaC11H12N2S2
Molecular Weight236.36 g/mol
Exact Mass236.04
IUPAC Name5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile
SMILESC#CCSCCNCc1ccc(C#N)s1
InChIInChI=1S/C11H12N2S2/c1-2-6-14-7-5-13-9-11-4-3-10(8-12)15-11/h1,3-4,13H,5-7,9H2
InChIKeyINTCWDMUNUWDGF-UHFFFAOYSA-N
XLogP2.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-[(5-cyanothiophen-2-yl)methylamino]propanamide
CID 115919596
5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile
CID 115675888
5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile
CID 115675820
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile
CID 115675333
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448
5-[(2-ethylsulfinylethylamino)methyl]thiophene-2-carbonitrile
CID 115675853
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675311

Frequently Asked Questions

What is the IUPAC name of 5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile (CID 115675923) is 5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile is C#CCSCCNCc1ccc(C#N)s1.
What is the InChIKey of 5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile?
The InChIKey is INTCWDMUNUWDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S2/c1-2-6-14-7-5-13-9-11-4-3-10(8-12)15-11/h1,3-4,13H,5-7,9H2.
What are the key properties of 5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile?
5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile has a molecular weight of 236.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).