1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine

C18H25N3OS — CID 122101615

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CC12CCSCC2)NC1CCOc2ccccc21
InChIInChI=1S/C18H25N3OS/c19-17(20-12-13-11-18(13)6-9-23-10-7-18)21-15-5-8-22-16-4-2-1-3-14(15)16/h1-4,13,15H,5-12H2,(H3,19,20,21)
InChIKeyXLGUSRPUVKXQTN-UHFFFAOYSA-N
MW331.48 g/mol
LogP2.95
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine (PubChem CID 122101615) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
PubChem CID122101615
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CC12CCSCC2)NC1CCOc2ccccc21
InChIInChI=1S/C18H25N3OS/c19-17(20-12-13-11-18(13)6-9-23-10-7-18)21-15-5-8-22-16-4-2-1-3-14(15)16/h1-4,13,15H,5-12H2,(H3,19,20,21)
InChIKeyXLGUSRPUVKXQTN-UHFFFAOYSA-N
XLogP2.95
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.95
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'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(dimethylamino)cyclopropyl]methyl]guanidine
CID 122099464
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111811584
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119146620
1-(3,4-dihydro-2H-chromen-4-yl)-2-(oxolan-2-ylmethyl)guanidine
CID 110913382
1-(3,4-dihydro-2H-chromen-4-yl)-2-(oxan-2-ylmethyl)guanidine
CID 119140904
2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119954374
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyloxan-4-yl)methyl]guanidine
CID 119152242
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 111600276
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-ethylcyclobutyl)methyl]guanidine
CID 111969300
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine (CID 122101615) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine is N/C(=N\CC1CC12CCSCC2)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine?
The InChIKey is XLGUSRPUVKXQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c19-17(20-12-13-11-18(13)6-9-23-10-7-18)21-15-5-8-22-16-4-2-1-3-14(15)16/h1-4,13,15H,5-12H2,(H3,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine has a molecular weight of 331.48 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine is sourced from PubChem (CID 122101615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).