5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide

C9H10N2OS — CID 82505267

IUPAC5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCNC(=O)c1ccc(CN)s1
InChIInChI=1S/C9H10N2OS/c1-2-5-11-9(12)8-4-3-7(6-10)13-8/h1,3-4H,5-6,10H2,(H,11,12)
InChIKeyXITGVOBCJYCDGY-UHFFFAOYSA-N
MW194.26 g/mol
LogP0.57
Rot. Bonds3

About 5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide

5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide (PubChem CID 82505267) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide
PubChem CID82505267
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCNC(=O)c1ccc(CN)s1
InChIInChI=1S/C9H10N2OS/c1-2-5-11-9(12)8-4-3-7(6-10)13-8/h1,3-4H,5-6,10H2,(H,11,12)
InChIKeyXITGVOBCJYCDGY-UHFFFAOYSA-N
XLogP0.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide?
The IUPAC name of 5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide (CID 82505267) is 5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide?
The canonical SMILES for 5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide is C#CCNC(=O)c1ccc(CN)s1.
What is the InChIKey of 5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide?
The InChIKey is XITGVOBCJYCDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c1-2-5-11-9(12)8-4-3-7(6-10)13-8/h1,3-4H,5-6,10H2,(H,11,12).
What are the key properties of 5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide?
5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide has a molecular weight of 194.26 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-prop-2-ynylthiophene-2-carboxamide is sourced from PubChem (CID 82505267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).