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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Related Compounds

1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide
CID 63756865
1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide
CID 80713370
5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241149
5-[(1-cyclopropylpyrrolidin-3-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63757069
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756883
5-N-cycloheptyl-1,3-dimethylpyrazole-4,5-diamine
CID 43554231
5-[(2,3-dimethylcyclopentyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 64908065
5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 113478897
4-(aminomethyl)-N-cyclopentyl-1,3-dimethylpyrazol-5-amine
CID 63758557
1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide
CID 80585623
1,3-dimethyl-5-[(1-methylpiperidin-3-yl)amino]pyrazole-4-carboxylic acid
CID 55242499
N-cyclododecyl-1,3,5-trimethylpyrazol-4-amine
CID 28515838

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).