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

C17H32IN7S — CID 119157920

IUPAC2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCSC1)NC1CCCn2nc(C)nc21.I
InChIInChI=1S/C17H31N7S.HI/c1-5-18-16(19-11-17(23(3)4)8-10-25-12-17)21-14-7-6-9-24-15(14)20-13(2)22-24;/h14H,5-12H2,1-4H3,(H2,18,19,21);1H
InChIKeyLTWGQHQTWWQQIP-UHFFFAOYSA-N
MW493.46 g/mol
LogP2.03
Rot. Bonds5

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

2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide (PubChem CID 119157920) has the molecular formula C17H32IN7S and a molecular weight of 493.46 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
PubChem CID119157920
Molecular FormulaC17H32IN7S
Molecular Weight493.46 g/mol
Exact Mass493.15
IUPAC Name2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCSC1)NC1CCCn2nc(C)nc21.I
InChIInChI=1S/C17H31N7S.HI/c1-5-18-16(19-11-17(23(3)4)8-10-25-12-17)21-14-7-6-9-24-15(14)20-13(2)22-24;/h14H,5-12H2,1-4H3,(H2,18,19,21);1H
InChIKeyLTWGQHQTWWQQIP-UHFFFAOYSA-N
XLogP2.03
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
CID 111978786
1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
CID 119157507
1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide
CID 119156787
1-[(1-hydroxycyclopentyl)methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
CID 119153116
2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
CID 119159082
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
CID 75514090
2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043310
2-[[(cyclopentylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 91648161
N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110043312
4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119157722
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
CID 111978783
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide
CID 119156894

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide (CID 119157920) is 2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide is CCN/C(=N\CC1(N(C)C)CCSC1)NC1CCCn2nc(C)nc21.I.
What is the InChIKey of 2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide?
The InChIKey is LTWGQHQTWWQQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7S.HI/c1-5-18-16(19-11-17(23(3)4)8-10-25-12-17)21-14-7-6-9-24-15(14)20-13(2)22-24;/h14H,5-12H2,1-4H3,(H2,18,19,21);1H.
What are the key properties of 2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide?
2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide has a molecular weight of 493.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide is sourced from PubChem (CID 119157920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).