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

C18H33IN6OS — CID 119157129

IUPAC2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC1(SC)CCOCC1)NC1CCc2nnc(C(C)C)n2C1.I
InChIInChI=1S/C18H32N6OS.HI/c1-13(2)16-23-22-15-6-5-14(11-24(15)16)21-17(19-3)20-12-18(26-4)7-9-25-10-8-18;/h13-14H,5-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyHXGCXSILXTVCNR-UHFFFAOYSA-N
MW508.47 g/mol
LogP2.41
Rot. Bonds5

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

2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide (PubChem CID 119157129) has the molecular formula C18H33IN6OS and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide
PubChem CID119157129
Molecular FormulaC18H33IN6OS
Molecular Weight508.47 g/mol
Exact Mass508.15
IUPAC Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC1(SC)CCOCC1)NC1CCc2nnc(C(C)C)n2C1.I
InChIInChI=1S/C18H32N6OS.HI/c1-13(2)16-23-22-15-6-5-14(11-24(15)16)21-17(19-3)20-12-18(26-4)7-9-25-10-8-18;/h13-14H,5-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyHXGCXSILXTVCNR-UHFFFAOYSA-N
XLogP2.41
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 52.41
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'}

Analyze 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide with MolForge

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Related Compounds

2-methyl-1-[2-(oxan-4-yl)ethyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine
CID 119153951
1-(2-hydroxyethyl)-2-methyl-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine
CID 119152581
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine
CID 119157060
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide
CID 119162299
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide
CID 119159781
2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119153912
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine
CID 119159782
1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine
CID 119162310
1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690123
1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515744
2-methyl-1-(4-methylpentyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690159
1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111492012

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide (CID 119157129) is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide is C/N=C(\NCC1(SC)CCOCC1)NC1CCc2nnc(C(C)C)n2C1.I.
What is the InChIKey of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide?
The InChIKey is HXGCXSILXTVCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6OS.HI/c1-13(2)16-23-22-15-6-5-14(11-24(15)16)21-17(19-3)20-12-18(26-4)7-9-25-10-8-18;/h13-14H,5-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide?
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide is sourced from PubChem (CID 119157129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).