4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine

C9H11NS — CID 138552173

IUPAC4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine
SMILESC=C/C=C\c1cc(N)sc1C
InChIInChI=1S/C9H11NS/c1-3-4-5-8-6-9(10)11-7(8)2/h3-6H,1,10H2,2H3/b5-4-
InChIKeyANNBFRGCVLKUMM-PLNGDYQASA-N
MW165.26 g/mol
LogP2.84
Rot. Bonds2

About 4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine

4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine (PubChem CID 138552173) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine
PubChem CID138552173
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine
SMILESC=C/C=C\c1cc(N)sc1C
InChIInChI=1S/C9H11NS/c1-3-4-5-8-6-9(10)11-7(8)2/h3-6H,1,10H2,2H3/b5-4-
InChIKeyANNBFRGCVLKUMM-PLNGDYQASA-N
XLogP2.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine (CID 138552173) is 4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine is C=C/C=C\c1cc(N)sc1C.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine?
The InChIKey is ANNBFRGCVLKUMM-PLNGDYQASA-N. The full InChI is InChI=1S/C9H11NS/c1-3-4-5-8-6-9(10)11-7(8)2/h3-6H,1,10H2,2H3/b5-4-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine?
4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine has a molecular weight of 165.26 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine is sourced from PubChem (CID 138552173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).