2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine

C18H28N6S — CID 119158135

IUPAC2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCC1CCc2nnc(C)n2C1)NCC(C)(C)c1cccs1
InChIInChI=1S/C18H28N6S/c1-13-22-23-16-8-7-14(11-24(13)16)10-20-17(19-4)21-12-18(2,3)15-6-5-9-25-15/h5-6,9,14H,7-8,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyJINVQLLZYJCCKJ-UHFFFAOYSA-N
MW360.53 g/mol
LogP2.35
Rot. Bonds5

About 2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine

2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine (PubChem CID 119158135) has the molecular formula C18H28N6S and a molecular weight of 360.53 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
PubChem CID119158135
Molecular FormulaC18H28N6S
Molecular Weight360.53 g/mol
Exact Mass360.21
IUPAC Name2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCC1CCc2nnc(C)n2C1)NCC(C)(C)c1cccs1
InChIInChI=1S/C18H28N6S/c1-13-22-23-16-8-7-14(11-24(13)16)10-20-17(19-4)21-12-18(2,3)15-6-5-9-25-15/h5-6,9,14H,7-8,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyJINVQLLZYJCCKJ-UHFFFAOYSA-N
XLogP2.35
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581595
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119158180
2-methyl-1-(2-methylcyclopropyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119159073
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582660
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158201
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119146061
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582670
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581760
1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119158378
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581310
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582473
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111581432

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine (CID 119158135) is 2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine is C/N=C(/NCC1CCc2nnc(C)n2C1)NCC(C)(C)c1cccs1.
What is the InChIKey of 2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is JINVQLLZYJCCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6S/c1-13-22-23-16-8-7-14(11-24(13)16)10-20-17(19-4)21-12-18(2,3)15-6-5-9-25-15/h5-6,9,14H,7-8,10-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 360.53 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 119158135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).