1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide

C13H20N4OS — CID 107161004

IUPAC1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide
SMILESCc1nn(C)cc1C(=O)N1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C13H20N4OS/c1-9-10(8-16(3)15-9)11(18)17-6-4-13(2,5-7-17)12(14)19/h8H,4-7H2,1-3H3,(H2,14,19)
InChIKeyVPEUQZKCTMWVCI-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.26
Rot. Bonds2

About 1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide

1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide (PubChem CID 107161004) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide
PubChem CID107161004
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide
SMILESCc1nn(C)cc1C(=O)N1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C13H20N4OS/c1-9-10(8-16(3)15-9)11(18)17-6-4-13(2,5-7-17)12(14)19/h8H,4-7H2,1-3H3,(H2,14,19)
InChIKeyVPEUQZKCTMWVCI-UHFFFAOYSA-N
XLogP1.26
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.26
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 1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide (CID 107161004) is 1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide is Cc1nn(C)cc1C(=O)N1CCC(C)(C(N)=S)CC1.
What is the InChIKey of 1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide?
The InChIKey is VPEUQZKCTMWVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-9-10(8-16(3)15-9)11(18)17-6-4-13(2,5-7-17)12(14)19/h8H,4-7H2,1-3H3,(H2,14,19).
What are the key properties of 1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide?
1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide has a molecular weight of 280.40 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107161004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).