1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide

C13H22N4S — CID 63756865

IUPAC1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NC2CCCC(C)C2)c1C(N)=S
InChIInChI=1S/C13H22N4S/c1-8-5-4-6-10(7-8)15-13-11(12(14)18)9(2)16-17(13)3/h8,10,15H,4-7H2,1-3H3,(H2,14,18)
InChIKeyWFZPDJSGKYMHAD-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.35
Rot. Bonds3

About 1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide

1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide (PubChem CID 63756865) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide
PubChem CID63756865
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NC2CCCC(C)C2)c1C(N)=S
InChIInChI=1S/C13H22N4S/c1-8-5-4-6-10(7-8)15-13-11(12(14)18)9(2)16-17(13)3/h8,10,15H,4-7H2,1-3H3,(H2,14,18)
InChIKeyWFZPDJSGKYMHAD-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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

5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63758420
1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide
CID 80713370
5-[(2,3-dimethylcyclopentyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 64908065
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-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 113478897
1-methyl-5-N-(3-methylcyclohexyl)-3-propylpyrazole-4,5-diamine
CID 66019813
5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241149
1,3-dimethyl-5-[(3-methylcyclopentyl)amino]pyrazole-4-carbonitrile
CID 114546534
1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide
CID 80585623
1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
CID 102906266
1,3-dimethyl-5-[(1-methylpiperidin-3-yl)amino]pyrazole-4-carboxylic acid
CID 55242499

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide (CID 63756865) is 1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide is Cc1nn(C)c(NC2CCCC(C)C2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide?
The InChIKey is WFZPDJSGKYMHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-8-5-4-6-10(7-8)15-13-11(12(14)18)9(2)16-17(13)3/h8,10,15H,4-7H2,1-3H3,(H2,14,18).
What are the key properties of 1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide has a molecular weight of 266.41 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide is sourced from PubChem (CID 63756865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).