methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one

C16H26N4OS — CID 159661921

IUPACmethane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one
SMILESC.C.C.O=c1cccc[nH]1.S=c1cccc[nH]1.c1cn[nH]c1
InChIInChI=1S/C5H5NO.C5H5NS.C3H4N2.3CH4/c2*7-5-3-1-2-4-6-5;1-2-4-5-3-1;;;/h2*1-4H,(H,6,7);1-3H,(H,4,5);3*1H4
InChIKeyMSXNXNGEYHPYOD-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.44
Rot. Bonds

About methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one

methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one (PubChem CID 159661921) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one.

Molecular Properties

Compound Namemethane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one
PubChem CID159661921
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Namemethane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one
SMILESC.C.C.O=c1cccc[nH]1.S=c1cccc[nH]1.c1cn[nH]c1
InChIInChI=1S/C5H5NO.C5H5NS.C3H4N2.3CH4/c2*7-5-3-1-2-4-6-5;1-2-4-5-3-1;;;/h2*1-4H,(H,6,7);1-3H,(H,4,5);3*1H4
InChIKeyMSXNXNGEYHPYOD-UHFFFAOYSA-N
XLogP4.44
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one?
The IUPAC name of methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one (CID 159661921) is methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one.
What is the SMILES notation for methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one?
The canonical SMILES for methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one is C.C.C.O=c1cccc[nH]1.S=c1cccc[nH]1.c1cn[nH]c1.
What is the InChIKey of methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one?
The InChIKey is MSXNXNGEYHPYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO.C5H5NS.C3H4N2.3CH4/c2*7-5-3-1-2-4-6-5;1-2-4-5-3-1;;;/h2*1-4H,(H,6,7);1-3H,(H,4,5);3*1H4.
What are the key properties of methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one?
methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one has a molecular weight of 322.48 g/mol, XLogP of 4.44, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1H-pyrazole;1H-pyridine-2-thione;1H-pyridin-2-one is sourced from PubChem (CID 159661921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).