S-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate

C13H12N2OS — CID 146776371

IUPACS-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate
SMILESO=C(Sc1cnn(C2CC2)c1)c1ccccc1
InChIInChI=1S/C13H12N2OS/c16-13(10-4-2-1-3-5-10)17-12-8-14-15(9-12)11-6-7-11/h1-5,8-9,11H,6-7H2
InChIKeyRSUONKQLJPIASW-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.15
Rot. Bonds3

About S-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate

S-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate (PubChem CID 146776371) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is S-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate.

Molecular Properties

Compound NameS-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate
PubChem CID146776371
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC NameS-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate
SMILESO=C(Sc1cnn(C2CC2)c1)c1ccccc1
InChIInChI=1S/C13H12N2OS/c16-13(10-4-2-1-3-5-10)17-12-8-14-15(9-12)11-6-7-11/h1-5,8-9,11H,6-7H2
InChIKeyRSUONKQLJPIASW-UHFFFAOYSA-N
XLogP3.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
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-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate?
The IUPAC name of S-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate (CID 146776371) is S-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate.
What is the SMILES notation for S-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate?
The canonical SMILES for S-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate is O=C(Sc1cnn(C2CC2)c1)c1ccccc1.
What is the InChIKey of S-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate?
The InChIKey is RSUONKQLJPIASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c16-13(10-4-2-1-3-5-10)17-12-8-14-15(9-12)11-6-7-11/h1-5,8-9,11H,6-7H2.
What are the key properties of S-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate?
S-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate has a molecular weight of 244.32 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-cyclopropylpyrazol-4-yl) benzenecarbothioate is sourced from PubChem (CID 146776371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).