1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

C16H24N6S — CID 111345177

IUPAC1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCc1ccc(-n2nc(C)cc2C)nc1
InChIInChI=1S/C16H24N6S/c1-12-9-13(2)22(21-12)15-6-5-14(10-19-15)11-20-16(17-3)18-7-8-23-4/h5-6,9-10H,7-8,11H2,1-4H3,(H2,17,18,20)
InChIKeyKVGUBMJGBIRXLK-UHFFFAOYSA-N
MW332.48 g/mol
LogP1.91
Rot. Bonds6

About 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111345177) has the molecular formula C16H24N6S and a molecular weight of 332.48 g/mol. Its IUPAC name is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111345177
Molecular FormulaC16H24N6S
Molecular Weight332.48 g/mol
Exact Mass332.18
IUPAC Name1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCc1ccc(-n2nc(C)cc2C)nc1
InChIInChI=1S/C16H24N6S/c1-12-9-13(2)22(21-12)15-6-5-14(10-19-15)11-20-16(17-3)18-7-8-23-4/h5-6,9-10H,7-8,11H2,1-4H3,(H2,17,18,20)
InChIKeyKVGUBMJGBIRXLK-UHFFFAOYSA-N
XLogP1.91
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373213
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111942643
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345503
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932528
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181375
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979961
tert-butyl N-[2-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884197
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004754
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416330
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111563913
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971706
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111590023

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111345177) is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCc1ccc(-n2nc(C)cc2C)nc1.
What is the InChIKey of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is KVGUBMJGBIRXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6S/c1-12-9-13(2)22(21-12)15-6-5-14(10-19-15)11-20-16(17-3)18-7-8-23-4/h5-6,9-10H,7-8,11H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 332.48 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).