S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate

C8H10ClN3O2S — CID 135193535

IUPACS-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)Nc1cn[nH]c1Cl
InChIInChI=1S/C8H10ClN3O2S/c1-5(13)15-3-2-7(14)11-6-4-10-12-8(6)9/h4H,2-3H2,1H3,(H,10,12)(H,11,14)
InChIKeyKQIQRYZWMJBHIV-UHFFFAOYSA-N
MW247.71 g/mol
LogP1.67
Rot. Bonds4

About S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate

S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate (PubChem CID 135193535) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate
PubChem CID135193535
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC NameS-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)Nc1cn[nH]c1Cl
InChIInChI=1S/C8H10ClN3O2S/c1-5(13)15-3-2-7(14)11-6-4-10-12-8(6)9/h4H,2-3H2,1H3,(H,10,12)(H,11,14)
InChIKeyKQIQRYZWMJBHIV-UHFFFAOYSA-N
XLogP1.67
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate (CID 135193535) is S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate is CC(=O)SCCC(=O)Nc1cn[nH]c1Cl.
What is the InChIKey of S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate?
The InChIKey is KQIQRYZWMJBHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2S/c1-5(13)15-3-2-7(14)11-6-4-10-12-8(6)9/h4H,2-3H2,1H3,(H,10,12)(H,11,14).
What are the key properties of S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate?
S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate has a molecular weight of 247.71 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(5-chloro-1H-pyrazol-4-yl)amino]-3-oxopropyl] ethanethioate is sourced from PubChem (CID 135193535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).