2-amino-4-butoxythiophene-3-carbonitrile

C9H12N2OS — CID 102447325

IUPAC2-amino-4-butoxythiophene-3-carbonitrile
SMILESCCCCOc1csc(N)c1C#N
InChIInChI=1S/C9H12N2OS/c1-2-3-4-12-8-6-13-9(11)7(8)5-10/h6H,2-4,11H2,1H3
InChIKeyWBEGQWVQTUDORM-UHFFFAOYSA-N
MW196.28 g/mol
LogP2.38
Rot. Bonds4

About 2-amino-4-butoxythiophene-3-carbonitrile

2-amino-4-butoxythiophene-3-carbonitrile (PubChem CID 102447325) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 2-amino-4-butoxythiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-butoxythiophene-3-carbonitrile
PubChem CID102447325
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name2-amino-4-butoxythiophene-3-carbonitrile
SMILESCCCCOc1csc(N)c1C#N
InChIInChI=1S/C9H12N2OS/c1-2-3-4-12-8-6-13-9(11)7(8)5-10/h6H,2-4,11H2,1H3
InChIKeyWBEGQWVQTUDORM-UHFFFAOYSA-N
XLogP2.38
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methoxythiophene-3-carbonitrile
CID 22902760
3,6-dibutoxythieno[3,2-b]thiophene
CID 170905012
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile
CID 139037210
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile
CID 102585380
3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene
CID 71346103
3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile
CID 18995394
2-amino-3-pentoxybenzonitrile
CID 104717212
3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid
CID 90088946
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
2,4,6-tributoxyaniline
CID 130240432

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-butoxythiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-butoxythiophene-3-carbonitrile (CID 102447325) is 2-amino-4-butoxythiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-butoxythiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-butoxythiophene-3-carbonitrile is CCCCOc1csc(N)c1C#N.
What is the InChIKey of 2-amino-4-butoxythiophene-3-carbonitrile?
The InChIKey is WBEGQWVQTUDORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-2-3-4-12-8-6-13-9(11)7(8)5-10/h6H,2-4,11H2,1H3.
What are the key properties of 2-amino-4-butoxythiophene-3-carbonitrile?
2-amino-4-butoxythiophene-3-carbonitrile has a molecular weight of 196.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-butoxythiophene-3-carbonitrile is sourced from PubChem (CID 102447325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).