1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide

C13H17N5S — CID 63758424

IUPAC1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCc2cccnc2)c1C(N)=S
InChIInChI=1S/C13H17N5S/c1-9-11(12(14)19)13(18(2)17-9)16-7-5-10-4-3-6-15-8-10/h3-4,6,8,16H,5,7H2,1-2H3,(H2,14,19)
InChIKeyGKBOCPGGXYIKHI-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.41
Rot. Bonds5

About 1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide

1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide (PubChem CID 63758424) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide
PubChem CID63758424
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCc2cccnc2)c1C(N)=S
InChIInChI=1S/C13H17N5S/c1-9-11(12(14)19)13(18(2)17-9)16-7-5-10-4-3-6-15-8-10/h3-4,6,8,16H,5,7H2,1-2H3,(H2,14,19)
InChIKeyGKBOCPGGXYIKHI-UHFFFAOYSA-N
XLogP1.41
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide (CID 63758424) is 1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide is Cc1nn(C)c(NCCc2cccnc2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide?
The InChIKey is GKBOCPGGXYIKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c1-9-11(12(14)19)13(18(2)17-9)16-7-5-10-4-3-6-15-8-10/h3-4,6,8,16H,5,7H2,1-2H3,(H2,14,19).
What are the key properties of 1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide has a molecular weight of 275.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 63758424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).