methanethiol;(E)-3-pyridin-3-ylprop-2-enamide

C9H12N2OS — CID 142465005

IUPACmethanethiol;(E)-3-pyridin-3-ylprop-2-enamide
SMILESCS.NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C8H8N2O.CH4S/c9-8(11)4-3-7-2-1-5-10-6-7;1-2/h1-6H,(H2,9,11);2H,1H3/b4-3+;
InChIKeyAZELXUBQLLKZRO-BJILWQEISA-N
MW196.28 g/mol
LogP1.13
Rot. Bonds2

About methanethiol;(E)-3-pyridin-3-ylprop-2-enamide

methanethiol;(E)-3-pyridin-3-ylprop-2-enamide (PubChem CID 142465005) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is methanethiol;(E)-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Namemethanethiol;(E)-3-pyridin-3-ylprop-2-enamide
PubChem CID142465005
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Namemethanethiol;(E)-3-pyridin-3-ylprop-2-enamide
SMILESCS.NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C8H8N2O.CH4S/c9-8(11)4-3-7-2-1-5-10-6-7;1-2/h1-6H,(H2,9,11);2H,1H3/b4-3+;
InChIKeyAZELXUBQLLKZRO-BJILWQEISA-N
XLogP1.13
TPSA55.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465034
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
sodium (E)-3-pyridin-3-ylprop-2-enoate
CID 23685130
propyl 3-pyridin-3-ylprop-2-enoate
CID 3752856
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
(E)-4-pyridin-3-ylbut-3-enamide
CID 141387555
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate
CID 54388748
(E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione
CID 163460946
3-[(E)-2-pyridin-3-ylethenyl]pyridine;zinc
CID 175746701
(E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal
CID 126510675
(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 40700825

Frequently Asked Questions

What is the IUPAC name of methanethiol;(E)-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of methanethiol;(E)-3-pyridin-3-ylprop-2-enamide (CID 142465005) is methanethiol;(E)-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for methanethiol;(E)-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for methanethiol;(E)-3-pyridin-3-ylprop-2-enamide is CS.NC(=O)/C=C/c1cccnc1.
What is the InChIKey of methanethiol;(E)-3-pyridin-3-ylprop-2-enamide?
The InChIKey is AZELXUBQLLKZRO-BJILWQEISA-N. The full InChI is InChI=1S/C8H8N2O.CH4S/c9-8(11)4-3-7-2-1-5-10-6-7;1-2/h1-6H,(H2,9,11);2H,1H3/b4-3+;.
What are the key properties of methanethiol;(E)-3-pyridin-3-ylprop-2-enamide?
methanethiol;(E)-3-pyridin-3-ylprop-2-enamide has a molecular weight of 196.28 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;(E)-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 142465005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).