3-(4-chloropyrazol-1-yl)butanethioamide

C7H10ClN3S — CID 19616577

IUPAC3-(4-chloropyrazol-1-yl)butanethioamide
SMILESCC(CC(N)=S)n1cc(Cl)cn1
InChIInChI=1S/C7H10ClN3S/c1-5(2-7(9)12)11-4-6(8)3-10-11/h3-5H,2H2,1H3,(H2,9,12)
InChIKeyZCQITIVMYGCFHZ-UHFFFAOYSA-N
MW203.70 g/mol
LogP1.77
Rot. Bonds3

About 3-(4-chloropyrazol-1-yl)butanethioamide

3-(4-chloropyrazol-1-yl)butanethioamide (PubChem CID 19616577) has the molecular formula C7H10ClN3S and a molecular weight of 203.70 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)butanethioamide.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)butanethioamide
PubChem CID19616577
Molecular FormulaC7H10ClN3S
Molecular Weight203.70 g/mol
Exact Mass203.03
IUPAC Name3-(4-chloropyrazol-1-yl)butanethioamide
SMILESCC(CC(N)=S)n1cc(Cl)cn1
InChIInChI=1S/C7H10ClN3S/c1-5(2-7(9)12)11-4-6(8)3-10-11/h3-5H,2H2,1H3,(H2,9,12)
InChIKeyZCQITIVMYGCFHZ-UHFFFAOYSA-N
XLogP1.77
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.70
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(4-chloropyrazol-1-yl)butanethioamide?
The IUPAC name of 3-(4-chloropyrazol-1-yl)butanethioamide (CID 19616577) is 3-(4-chloropyrazol-1-yl)butanethioamide.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)butanethioamide?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)butanethioamide is CC(CC(N)=S)n1cc(Cl)cn1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)butanethioamide?
The InChIKey is ZCQITIVMYGCFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3S/c1-5(2-7(9)12)11-4-6(8)3-10-11/h3-5H,2H2,1H3,(H2,9,12).
What are the key properties of 3-(4-chloropyrazol-1-yl)butanethioamide?
3-(4-chloropyrazol-1-yl)butanethioamide has a molecular weight of 203.70 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)butanethioamide is sourced from PubChem (CID 19616577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).