3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide

C13H18N6S — CID 114536969

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide
SMILESCc1cc(C)n(CCCNc2nccnc2C(N)=S)n1
InChIInChI=1S/C13H18N6S/c1-9-8-10(2)19(18-9)7-3-4-16-13-11(12(14)20)15-5-6-17-13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,20)(H,16,17)
InChIKeyXISJWQPVTQBQCF-UHFFFAOYSA-N
MW290.40 g/mol
LogP1.43
Rot. Bonds6

About 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide

3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide (PubChem CID 114536969) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide
PubChem CID114536969
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide
SMILESCc1cc(C)n(CCCNc2nccnc2C(N)=S)n1
InChIInChI=1S/C13H18N6S/c1-9-8-10(2)19(18-9)7-3-4-16-13-11(12(14)20)15-5-6-17-13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,20)(H,16,17)
InChIKeyXISJWQPVTQBQCF-UHFFFAOYSA-N
XLogP1.43
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide
CID 107548151
5-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyridine-3-carboxamide
CID 114536234
2-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methylpyridine-2,5-diamine
CID 114536155
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine
CID 78863268
3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5,6-dimethylpyrazin-2-amine
CID 114539015
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-propylimidazol-2-amine
CID 106581873
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-hydrazinyl-5-methoxypyrimidin-4-amine
CID 114542224
3-[3-(dimethylamino)propylamino]pyrazine-2-carbothioamide
CID 62684277
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 110914283
2-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylpyridine-2,5-diamine
CID 114536202
3-bromo-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridin-2-amine
CID 114836170
2-amino-5-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzamide
CID 114539587

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide (CID 114536969) is 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide is Cc1cc(C)n(CCCNc2nccnc2C(N)=S)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide?
The InChIKey is XISJWQPVTQBQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S/c1-9-8-10(2)19(18-9)7-3-4-16-13-11(12(14)20)15-5-6-17-13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,20)(H,16,17).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide?
3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide has a molecular weight of 290.40 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 114536969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).