2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one

C9H10N2OS — CID 174924357

IUPAC2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one
SMILESCSC=C(N)C(=O)c1cccnc1
InChIInChI=1S/C9H10N2OS/c1-13-6-8(10)9(12)7-3-2-4-11-5-7/h2-6H,10H2,1H3
InChIKeyQKKBKVUPNDPDEK-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.43
Rot. Bonds3

About 2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one

2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 174924357) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one
PubChem CID174924357
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one
SMILESCSC=C(N)C(=O)c1cccnc1
InChIInChI=1S/C9H10N2OS/c1-13-6-8(10)9(12)7-3-2-4-11-5-7/h2-6H,10H2,1H3
InChIKeyQKKBKVUPNDPDEK-UHFFFAOYSA-N
XLogP1.43
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
methane;pyridine-3-carboxamide
CID 19390506
CID 175154223
CID 175154223
benzene;pyridine-3-carboxamide
CID 66766032
azane;platinum(4+);pyridine-3-carboxamide;dichloride
CID 71548674
2-oxo-2-pyridin-3-ylethanimidamide;hydrochloride
CID 141168429
2,3-dioxo-3-pyridin-3-ylpropanoic acid
CID 83529828
oxalic acid;pyridine-3-carboxamide
CID 69110411
2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone
CID 10355220
2-(methylamino)-1-pyridin-3-ylprop-2-en-1-one
CID 141355230
methylsulfanyl pyridine-3-carboxylate
CID 143338769
1-pyridin-3-ylethanone;hydrochloride
CID 69233376

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of 2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one (CID 174924357) is 2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for 2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for 2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one is CSC=C(N)C(=O)c1cccnc1.
What is the InChIKey of 2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is QKKBKVUPNDPDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c1-13-6-8(10)9(12)7-3-2-4-11-5-7/h2-6H,10H2,1H3.
What are the key properties of 2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one?
2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 194.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 174924357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).