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

C17H25N3S — CID 119146810

IUPAC1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine
SMILESN/C(=N\CC1CCSCC1)Nc1cccc2c1CCCC2
InChIInChI=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)
InChIKeyIIYXHLWJUVERQJ-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.44
Rot. Bonds3

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 Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine
PubChem CID119146810
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine
SMILESN/C(=N\CC1CCSCC1)Nc1cccc2c1CCCC2
InChIInChI=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)
InChIKeyIIYXHLWJUVERQJ-UHFFFAOYSA-N
XLogP3.44
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).