1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

C17H23IN4S — CID 110032765

IUPAC1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1cccc2c1CCCC2)c1nccs1.I
InChIInChI=1S/C17H22N4S.HI/c1-12(16-19-9-10-22-16)11-20-17(18)21-15-8-4-6-13-5-2-3-7-14(13)15;/h4,6,8-10,12H,2-3,5,7,11H2,1H3,(H3,18,20,21);1H
InChIKeyQRQASTULOBEFDD-UHFFFAOYSA-N
MW442.37 g/mol
LogP4.17
Rot. Bonds4

About 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 110032765) has the molecular formula C17H23IN4S and a molecular weight of 442.37 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID110032765
Molecular FormulaC17H23IN4S
Molecular Weight442.37 g/mol
Exact Mass442.07
IUPAC Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1cccc2c1CCCC2)c1nccs1.I
InChIInChI=1S/C17H22N4S.HI/c1-12(16-19-9-10-22-16)11-20-17(18)21-15-8-4-6-13-5-2-3-7-14(13)15;/h4,6,8-10,12H,2-3,5,7,11H2,1H3,(H3,18,20,21);1H
InChIKeyQRQASTULOBEFDD-UHFFFAOYSA-N
XLogP4.17
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 110032765) is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is CC(C/N=C(\N)Nc1cccc2c1CCCC2)c1nccs1.I.
What is the InChIKey of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is QRQASTULOBEFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S.HI/c1-12(16-19-9-10-22-16)11-20-17(18)21-15-8-4-6-13-5-2-3-7-14(13)15;/h4,6,8-10,12H,2-3,5,7,11H2,1H3,(H3,18,20,21);1H.
What are the key properties of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 442.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110032765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).