3-pyrimidin-4-ylazetidine-1-carbothioic S-acid

C8H9N3OS — CID 155738169

IUPAC3-pyrimidin-4-ylazetidine-1-carbothioic S-acid
SMILESO=C(S)N1CC(c2ccncn2)C1
InChIInChI=1S/C8H9N3OS/c12-8(13)11-3-6(4-11)7-1-2-9-5-10-7/h1-2,5-6H,3-4H2,(H,12,13)
InChIKeyBCSGHETVSDQTDG-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.93
Rot. Bonds1

About 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid

3-pyrimidin-4-ylazetidine-1-carbothioic S-acid (PubChem CID 155738169) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid.

Molecular Properties

Compound Name3-pyrimidin-4-ylazetidine-1-carbothioic S-acid
PubChem CID155738169
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name3-pyrimidin-4-ylazetidine-1-carbothioic S-acid
SMILESO=C(S)N1CC(c2ccncn2)C1
InChIInChI=1S/C8H9N3OS/c12-8(13)11-3-6(4-11)7-1-2-9-5-10-7/h1-2,5-6H,3-4H2,(H,12,13)
InChIKeyBCSGHETVSDQTDG-UHFFFAOYSA-N
XLogP0.93
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110114925
(3S)-N-(4-fluorophenyl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 125157690
2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one
CID 131901880
[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 124996356
(1-methylimidazol-2-yl)-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 124980175
(1-methylpyrazol-4-yl)-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 95845824
(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one
CID 125018008
[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124964339
[(3R,5R)-5-(4-pyrimidin-4-ylpiperidine-1-carbonyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 72917725
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124964626
N-[2-oxo-2-(3-pyrimidin-4-ylpiperidin-1-yl)ethyl]methanesulfonamide
CID 110096368
2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 110114958

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid?
The IUPAC name of 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid (CID 155738169) is 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid.
What is the SMILES notation for 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid?
The canonical SMILES for 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid is O=C(S)N1CC(c2ccncn2)C1.
What is the InChIKey of 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid?
The InChIKey is BCSGHETVSDQTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c12-8(13)11-3-6(4-11)7-1-2-9-5-10-7/h1-2,5-6H,3-4H2,(H,12,13).
What are the key properties of 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid?
3-pyrimidin-4-ylazetidine-1-carbothioic S-acid has a molecular weight of 195.25 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid is sourced from PubChem (CID 155738169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).