S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate

C10H17N3OS — CID 117215498

IUPACS-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate
SMILESCC(C)SC(=O)c1cc(N)n(C(C)C)n1
InChIInChI=1S/C10H17N3OS/c1-6(2)13-9(11)5-8(12-13)10(14)15-7(3)4/h5-7H,11H2,1-4H3
InChIKeyIXESAXMJWCOWRV-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.33
Rot. Bonds3

About S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate

S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate (PubChem CID 117215498) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate.

Molecular Properties

Compound NameS-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate
PubChem CID117215498
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC NameS-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate
SMILESCC(C)SC(=O)c1cc(N)n(C(C)C)n1
InChIInChI=1S/C10H17N3OS/c1-6(2)13-9(11)5-8(12-13)10(14)15-7(3)4/h5-7H,11H2,1-4H3
InChIKeyIXESAXMJWCOWRV-UHFFFAOYSA-N
XLogP2.33
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate?
The IUPAC name of S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate (CID 117215498) is S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate.
What is the SMILES notation for S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate?
The canonical SMILES for S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate is CC(C)SC(=O)c1cc(N)n(C(C)C)n1.
What is the InChIKey of S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate?
The InChIKey is IXESAXMJWCOWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-6(2)13-9(11)5-8(12-13)10(14)15-7(3)4/h5-7H,11H2,1-4H3.
What are the key properties of S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate?
S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate has a molecular weight of 227.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate is sourced from PubChem (CID 117215498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).