1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

C16H30N6S — CID 111611512

IUPAC1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)NCC(C)(C)SC
InChIInChI=1S/C16H30N6S/c1-5-17-15(19-12-16(2,3)23-4)18-11-14-21-20-13-9-7-6-8-10-22(13)14/h5-12H2,1-4H3,(H2,17,18,19)
InChIKeyFLJMCQZCZARTDQ-UHFFFAOYSA-N
MW338.53 g/mol
LogP2.20
Rot. Bonds6

About 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 111611512) has the molecular formula C16H30N6S and a molecular weight of 338.53 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
PubChem CID111611512
Molecular FormulaC16H30N6S
Molecular Weight338.53 g/mol
Exact Mass338.23
IUPAC Name1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)NCC(C)(C)SC
InChIInChI=1S/C16H30N6S/c1-5-17-15(19-12-16(2,3)23-4)18-11-14-21-20-13-9-7-6-8-10-22(13)14/h5-12H2,1-4H3,(H2,17,18,19)
InChIKeyFLJMCQZCZARTDQ-UHFFFAOYSA-N
XLogP2.20
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 52.20
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

1-ethyl-3-(2-methylsulfanylethyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111343803
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111658421
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111657545
1-ethyl-3-(4-methylsulfanylbutyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111629007
1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110992009
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111569388
1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111136483
1-(2-cycloheptyloxyethyl)-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111576301
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111892308
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111971318
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109470126
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111247908

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 111611512) is 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCCC2)NCC(C)(C)SC.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The InChIKey is FLJMCQZCZARTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6S/c1-5-17-15(19-12-16(2,3)23-4)18-11-14-21-20-13-9-7-6-8-10-22(13)14/h5-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 338.53 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 111611512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).