4-(butylaminomethyl)thiophene-2-carbonitrile

C10H14N2S — CID 165444806

IUPAC4-(butylaminomethyl)thiophene-2-carbonitrile
SMILESCCCCNCc1csc(C#N)c1
InChIInChI=1S/C10H14N2S/c1-2-3-4-12-7-9-5-10(6-11)13-8-9/h5,8,12H,2-4,7H2,1H3
InChIKeyZCGDEXWBOGZMNS-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.51
Rot. Bonds5

About 4-(butylaminomethyl)thiophene-2-carbonitrile

4-(butylaminomethyl)thiophene-2-carbonitrile (PubChem CID 165444806) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 4-(butylaminomethyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-(butylaminomethyl)thiophene-2-carbonitrile
PubChem CID165444806
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name4-(butylaminomethyl)thiophene-2-carbonitrile
SMILESCCCCNCc1csc(C#N)c1
InChIInChI=1S/C10H14N2S/c1-2-3-4-12-7-9-5-10(6-11)13-8-9/h5,8,12H,2-4,7H2,1H3
InChIKeyZCGDEXWBOGZMNS-UHFFFAOYSA-N
XLogP2.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(butylaminomethyl)thiophene-2-carbonitrile?
The IUPAC name of 4-(butylaminomethyl)thiophene-2-carbonitrile (CID 165444806) is 4-(butylaminomethyl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-(butylaminomethyl)thiophene-2-carbonitrile?
The canonical SMILES for 4-(butylaminomethyl)thiophene-2-carbonitrile is CCCCNCc1csc(C#N)c1.
What is the InChIKey of 4-(butylaminomethyl)thiophene-2-carbonitrile?
The InChIKey is ZCGDEXWBOGZMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-2-3-4-12-7-9-5-10(6-11)13-8-9/h5,8,12H,2-4,7H2,1H3.
What are the key properties of 4-(butylaminomethyl)thiophene-2-carbonitrile?
4-(butylaminomethyl)thiophene-2-carbonitrile has a molecular weight of 194.30 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylaminomethyl)thiophene-2-carbonitrile is sourced from PubChem (CID 165444806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).