2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide

C18H33IN6S — CID 109485701

IUPAC2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCCCc2nnc3n2CCCCC3)CCS1.I
InChIInChI=1S/C18H32N6S.HI/c1-3-15-14-23(12-13-25-15)18(19-2)20-10-7-9-17-22-21-16-8-5-4-6-11-24(16)17;/h15H,3-14H2,1-2H3,(H,19,20);1H
InChIKeyKUWOASCTBWAEQK-UHFFFAOYSA-N
MW492.48 g/mol
LogP2.96
Rot. Bonds5

About 2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485701) has the molecular formula C18H33IN6S and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485701
Molecular FormulaC18H33IN6S
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCCCc2nnc3n2CCCCC3)CCS1.I
InChIInChI=1S/C18H32N6S.HI/c1-3-15-14-23(12-13-25-15)18(19-2)20-10-7-9-17-22-21-16-8-5-4-6-11-24(16)17;/h15H,3-14H2,1-2H3,(H,19,20);1H
InChIKeyKUWOASCTBWAEQK-UHFFFAOYSA-N
XLogP2.96
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 109486312
N'-methyl-3-(2-methylpropyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111734649
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111723899
N'-methyl-4-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110961370
1-butyl-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111150906
2-methyl-1-(3-methylbutyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 110978148
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
CID 111419899
1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110935154
4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110959978
4-[(4-chlorophenyl)methyl]-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111325635

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109485701) is 2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N\C)NCCCc2nnc3n2CCCCC3)CCS1.I.
What is the InChIKey of 2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is KUWOASCTBWAEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6S.HI/c1-3-15-14-23(12-13-25-15)18(19-2)20-10-7-9-17-22-21-16-8-5-4-6-11-24(16)17;/h15H,3-14H2,1-2H3,(H,19,20);1H.
What are the key properties of 2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 492.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).