1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide

C18H27IN6S — CID 111994574

IUPAC1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Sc1ccccc1)NC1CCc2ncnn2C1.I
InChIInChI=1S/C18H26N6S.HI/c1-3-19-18(20-11-14(2)25-16-7-5-4-6-8-16)23-15-9-10-17-21-13-22-24(17)12-15;/h4-8,13-15H,3,9-12H2,1-2H3,(H2,19,20,23);1H
InChIKeyAOSKJVCUFTZOMQ-UHFFFAOYSA-N
MW486.43 g/mol
LogP2.95
Rot. Bonds6

About 1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide

1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide (PubChem CID 111994574) has the molecular formula C18H27IN6S and a molecular weight of 486.43 g/mol. Its IUPAC name is 1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
PubChem CID111994574
Molecular FormulaC18H27IN6S
Molecular Weight486.43 g/mol
Exact Mass486.11
IUPAC Name1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Sc1ccccc1)NC1CCc2ncnn2C1.I
InChIInChI=1S/C18H26N6S.HI/c1-3-19-18(20-11-14(2)25-16-7-5-4-6-8-16)23-15-9-10-17-21-13-22-24(17)12-15;/h4-8,13-15H,3,9-12H2,1-2H3,(H2,19,20,23);1H
InChIKeyAOSKJVCUFTZOMQ-UHFFFAOYSA-N
XLogP2.95
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 52.95
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-ethylbutyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111995525
1-cyclopropyl-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111495561
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 111984902
1-ethyl-2-[(1-methylcyclopropyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 119162321
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 110055715
1-ethyl-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111995075
2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111991728
N,N-dimethyl-2-[[(2-phenylethylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110041001
N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide
CID 111677534
2-methyl-1-(naphthalen-1-ylmethyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 111978331
N,N-dimethyl-2-[[(1-phenylethylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]acetamide
CID 110040982
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677315

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide (CID 111994574) is 1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide is CCN/C(=N\CC(C)Sc1ccccc1)NC1CCc2ncnn2C1.I.
What is the InChIKey of 1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?
The InChIKey is AOSKJVCUFTZOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6S.HI/c1-3-19-18(20-11-14(2)25-16-7-5-4-6-8-16)23-15-9-10-17-21-13-22-24(17)12-15;/h4-8,13-15H,3,9-12H2,1-2H3,(H2,19,20,23);1H.
What are the key properties of 1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?
1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide has a molecular weight of 486.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide is sourced from PubChem (CID 111994574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).