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

C12H15N5S — CID 63756682

IUPAC1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCc2ccccn2)c1C(N)=S
InChIInChI=1S/C12H15N5S/c1-8-10(11(13)18)12(17(2)16-8)15-7-9-5-3-4-6-14-9/h3-6,15H,7H2,1-2H3,(H2,13,18)
InChIKeyVNPHKVASAYUZSL-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.37
Rot. Bonds4

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

1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide (PubChem CID 63756682) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide
PubChem CID63756682
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCc2ccccn2)c1C(N)=S
InChIInChI=1S/C12H15N5S/c1-8-10(11(13)18)12(17(2)16-8)15-7-9-5-3-4-6-14-9/h3-6,15H,7H2,1-2H3,(H2,13,18)
InChIKeyVNPHKVASAYUZSL-UHFFFAOYSA-N
XLogP1.37
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-(2-pyridin-2-ylethylamino)pyrazole-4-carbothioamide
CID 63758762
1,3-dimethyl-5-N-(pyridin-2-ylmethyl)pyrazole-4,5-diamine
CID 43554069
5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756519
1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide
CID 63758606
1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide
CID 114127843
1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide
CID 63758424
1-methyl-3-propyl-5-N-(pyridin-2-ylmethyl)pyrazole-4,5-diamine
CID 66019219
1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
CID 102906266
3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107107768
1,3-dimethyl-5-N-(2-pyridin-2-ylethyl)pyrazole-4,5-diamine
CID 43554009
5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63757710
2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107934445

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide (CID 63756682) is 1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide is Cc1nn(C)c(NCc2ccccn2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide?
The InChIKey is VNPHKVASAYUZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-8-10(11(13)18)12(17(2)16-8)15-7-9-5-3-4-6-14-9/h3-6,15H,7H2,1-2H3,(H2,13,18).
What are the key properties of 1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide has a molecular weight of 261.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 63756682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).