4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile

C10H10N2S — CID 170463780

IUPAC4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile
SMILESCNCCC#Cc1csc(C#N)c1
InChIInChI=1S/C10H10N2S/c1-12-5-3-2-4-9-6-10(7-11)13-8-9/h6,8,12H,3,5H2,1H3
InChIKeyRWNBCWUJWPUNHM-UHFFFAOYSA-N
MW190.27 g/mol
LogP1.58
Rot. Bonds2

About 4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile

4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile (PubChem CID 170463780) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile
PubChem CID170463780
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile
SMILESCNCCC#Cc1csc(C#N)c1
InChIInChI=1S/C10H10N2S/c1-12-5-3-2-4-9-6-10(7-11)13-8-9/h6,8,12H,3,5H2,1H3
InChIKeyRWNBCWUJWPUNHM-UHFFFAOYSA-N
XLogP1.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile?
The IUPAC name of 4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile (CID 170463780) is 4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile.
What is the SMILES notation for 4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile?
The canonical SMILES for 4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile is CNCCC#Cc1csc(C#N)c1.
What is the InChIKey of 4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile?
The InChIKey is RWNBCWUJWPUNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S/c1-12-5-3-2-4-9-6-10(7-11)13-8-9/h6,8,12H,3,5H2,1H3.
What are the key properties of 4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile?
4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile has a molecular weight of 190.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile is sourced from PubChem (CID 170463780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).