1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine

C₁₇H₂₅N₃S — CID 119146810

About 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine

1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine (PubChem CID 119146810) has the molecular formula C₁₇H₂₅N₃S and a molecular weight of 303.47 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine
• PubChem CID: 119146810
• Molecular Formula: C₁₇H₂₅N₃S
• Molecular Weight: 303.47 g/mol
• Exact Mass: 303.18
• IUPAC Name: 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine
• SMILES: N/C(=N\CC1CCSCC1)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C17H25N3S/c18-17(19-12-13-8-10-21-11-9-13)20-16-7-3-5-14-4-1-2-6-15(14)16/h3,5,7,13H,1-2,4,6,8-12H2,(H3,18,19,20)
• InChIKey: IIYXHLWJUVERQJ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.47
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine?

The IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine (CID 119146810) is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine.

What is the SMILES notation for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine?

The canonical SMILES for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine is N/C(=N\CC1CCSCC1)Nc1cccc2c1CCCC2.

What is the InChIKey of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine?

The InChIKey is IIYXHLWJUVERQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c18-17(19-12-13-8-10-21-11-9-13)20-16-7-3-5-14-4-1-2-6-15(14)16/h3,5,7,13H,1-2,4,6,8-12H2,(H3,18,19,20).

What are the key properties of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine?

1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine has a molecular weight of 303.47 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine is sourced from PubChem (CID 119146810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 119146810 — identifiers, structure, computed properties (public domain)

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