5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide

C13H22N4S — CID 63758420

IUPAC5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NC2CCCCCC2)c1C(N)=S
InChIInChI=1S/C13H22N4S/c1-9-11(12(14)18)13(17(2)16-9)15-10-7-5-3-4-6-8-10/h10,15H,3-8H2,1-2H3,(H2,14,18)
InChIKeyZOBFXSPAYBGZDD-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.50
Rot. Bonds3

About 5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide

5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63758420) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63758420
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NC2CCCCCC2)c1C(N)=S
InChIInChI=1S/C13H22N4S/c1-9-11(12(14)18)13(17(2)16-9)15-10-7-5-3-4-6-8-10/h10,15H,3-8H2,1-2H3,(H2,14,18)
InChIKeyZOBFXSPAYBGZDD-UHFFFAOYSA-N
XLogP2.50
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
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 5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide (CID 63758420) is 5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(NC2CCCCCC2)c1C(N)=S.
What is the InChIKey of 5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is ZOBFXSPAYBGZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-9-11(12(14)18)13(17(2)16-9)15-10-7-5-3-4-6-8-10/h10,15H,3-8H2,1-2H3,(H2,14,18).
What are the key properties of 5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide?
5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 266.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63758420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).