3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile

C12H19N3OS2 — CID 114132062

IUPAC3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile
SMILESCOCCCCCNc1sc(C#N)c(N)c1SC
InChIInChI=1S/C12H19N3OS2/c1-16-7-5-3-4-6-15-12-11(17-2)10(14)9(8-13)18-12/h15H,3-7,14H2,1-2H3
InChIKeyFZTWWSLREYZLGJ-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.15
Rot. Bonds8

About 3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile

3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile (PubChem CID 114132062) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile
PubChem CID114132062
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile
SMILESCOCCCCCNc1sc(C#N)c(N)c1SC
InChIInChI=1S/C12H19N3OS2/c1-16-7-5-3-4-6-15-12-11(17-2)10(14)9(8-13)18-12/h15H,3-7,14H2,1-2H3
InChIKeyFZTWWSLREYZLGJ-UHFFFAOYSA-N
XLogP3.15
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile (CID 114132062) is 3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile is COCCCCCNc1sc(C#N)c(N)c1SC.
What is the InChIKey of 3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile?
The InChIKey is FZTWWSLREYZLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-16-7-5-3-4-6-15-12-11(17-2)10(14)9(8-13)18-12/h15H,3-7,14H2,1-2H3.
What are the key properties of 3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile?
3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile has a molecular weight of 285.44 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 114132062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).