7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine

C17H26N4S — CID 123991908

IUPAC7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine
SMILES[H]/N=C1\N=C(\N)C(CC)/C(=N/CCc2ccc(C)s2)CCC1C
InChIInChI=1S/C17H26N4S/c1-4-14-15(8-5-11(2)16(18)21-17(14)19)20-10-9-13-7-6-12(3)22-13/h6-7,11,14H,4-5,8-10H2,1-3H3,(H3,18,19,21)/b20-15+
InChIKeyYFZIHQQVQBSNAZ-HMMYKYKNSA-N
MW318.49 g/mol
LogP3.83
Rot. Bonds4

About 7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine

7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine (PubChem CID 123991908) has the molecular formula C17H26N4S and a molecular weight of 318.49 g/mol. Its IUPAC name is 7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine.

Molecular Properties

Compound Name7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine
PubChem CID123991908
Molecular FormulaC17H26N4S
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine
SMILES[H]/N=C1\N=C(\N)C(CC)/C(=N/CCc2ccc(C)s2)CCC1C
InChIInChI=1S/C17H26N4S/c1-4-14-15(8-5-11(2)16(18)21-17(14)19)20-10-9-13-7-6-12(3)22-13/h6-7,11,14H,4-5,8-10H2,1-3H3,(H3,18,19,21)/b20-15+
InChIKeyYFZIHQQVQBSNAZ-HMMYKYKNSA-N
XLogP3.83
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine?
The IUPAC name of 7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine (CID 123991908) is 7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine.
What is the SMILES notation for 7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine?
The canonical SMILES for 7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine is [H]/N=C1\N=C(\N)C(CC)/C(=N/CCc2ccc(C)s2)CCC1C.
What is the InChIKey of 7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine?
The InChIKey is YFZIHQQVQBSNAZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C17H26N4S/c1-4-14-15(8-5-11(2)16(18)21-17(14)19)20-10-9-13-7-6-12(3)22-13/h6-7,11,14H,4-5,8-10H2,1-3H3,(H3,18,19,21)/b20-15+.
What are the key properties of 7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine?
7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine has a molecular weight of 318.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine is sourced from PubChem (CID 123991908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).