2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide

C12H21N3OS — CID 114273772

IUPAC2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide
SMILESCCCOc1cnn(CCC(C)(C)C(N)=S)c1
InChIInChI=1S/C12H21N3OS/c1-4-7-16-10-8-14-15(9-10)6-5-12(2,3)11(13)17/h8-9H,4-7H2,1-3H3,(H2,13,17)
InChIKeyYPWRTTSQVTWAMD-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.37
Rot. Bonds7

About 2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide

2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide (PubChem CID 114273772) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide
PubChem CID114273772
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide
SMILESCCCOc1cnn(CCC(C)(C)C(N)=S)c1
InChIInChI=1S/C12H21N3OS/c1-4-7-16-10-8-14-15(9-10)6-5-12(2,3)11(13)17/h8-9H,4-7H2,1-3H3,(H2,13,17)
InChIKeyYPWRTTSQVTWAMD-UHFFFAOYSA-N
XLogP2.37
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide 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 2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide (CID 114273772) is 2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide is CCCOc1cnn(CCC(C)(C)C(N)=S)c1.
What is the InChIKey of 2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide?
The InChIKey is YPWRTTSQVTWAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-4-7-16-10-8-14-15(9-10)6-5-12(2,3)11(13)17/h8-9H,4-7H2,1-3H3,(H2,13,17).
What are the key properties of 2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide?
2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide has a molecular weight of 255.39 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-propoxypyrazol-1-yl)butanethioamide is sourced from PubChem (CID 114273772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).