2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide

C13H23N3OS — CID 114273771

IUPAC2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide
SMILESCCCOc1cnn(CCCC(C)(C)C(N)=S)c1
InChIInChI=1S/C13H23N3OS/c1-4-8-17-11-9-15-16(10-11)7-5-6-13(2,3)12(14)18/h9-10H,4-8H2,1-3H3,(H2,14,18)
InChIKeyZYGQJPGNQIHUFU-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.76
Rot. Bonds8

About 2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide

2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide (PubChem CID 114273771) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide
PubChem CID114273771
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide
SMILESCCCOc1cnn(CCCC(C)(C)C(N)=S)c1
InChIInChI=1S/C13H23N3OS/c1-4-8-17-11-9-15-16(10-11)7-5-6-13(2,3)12(14)18/h9-10H,4-8H2,1-3H3,(H2,14,18)
InChIKeyZYGQJPGNQIHUFU-UHFFFAOYSA-N
XLogP2.76
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide?
The IUPAC name of 2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide (CID 114273771) is 2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide.
What is the SMILES notation for 2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide?
The canonical SMILES for 2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide is CCCOc1cnn(CCCC(C)(C)C(N)=S)c1.
What is the InChIKey of 2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide?
The InChIKey is ZYGQJPGNQIHUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-4-8-17-11-9-15-16(10-11)7-5-6-13(2,3)12(14)18/h9-10H,4-8H2,1-3H3,(H2,14,18).
What are the key properties of 2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide?
2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide has a molecular weight of 269.41 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-propoxypyrazol-1-yl)pentanethioamide is sourced from PubChem (CID 114273771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).