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

C20H36N6OS — CID 109440375

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nnc2n1CCCCC2)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H36N6OS/c1-3-21-20(23-16-9-8-10-17(15-16)28(27)4-2)22-13-12-19-25-24-18-11-6-5-7-14-26(18)19/h16-17H,3-15H2,1-2H3,(H2,21,22,23)
InChIKeyFLHOWQCEBRWIGA-UHFFFAOYSA-N
MW408.62 g/mol
LogP2.18
Rot. Bonds7

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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 109440375) has the molecular formula C20H36N6OS and a molecular weight of 408.62 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
PubChem CID109440375
Molecular FormulaC20H36N6OS
Molecular Weight408.62 g/mol
Exact Mass408.27
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nnc2n1CCCCC2)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H36N6OS/c1-3-21-20(23-16-9-8-10-17(15-16)28(27)4-2)22-13-12-19-25-24-18-11-6-5-7-14-26(18)19/h16-17H,3-15H2,1-2H3,(H2,21,22,23)
InChIKeyFLHOWQCEBRWIGA-UHFFFAOYSA-N
XLogP2.18
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.62
LogP ≤ 52.18
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'}

Analyze 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine with MolForge

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Related Compounds

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109437951
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111962634
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
1-cyclopropyl-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 110988587
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109440867
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 109440997
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 109438516
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 109441351
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109438003

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 109440375) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is CCN/C(=N\CCc1nnc2n1CCCCC2)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The InChIKey is FLHOWQCEBRWIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6OS/c1-3-21-20(23-16-9-8-10-17(15-16)28(27)4-2)22-13-12-19-25-24-18-11-6-5-7-14-26(18)19/h16-17H,3-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine has a molecular weight of 408.62 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is sourced from PubChem (CID 109440375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).