1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine

C16H23N3OS — CID 122101583

IUPAC1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
SMILESCOc1cccc(N/C(N)=N/CC2CC23CCSCC3)c1
InChIInChI=1S/C16H23N3OS/c1-20-14-4-2-3-13(9-14)19-15(17)18-11-12-10-16(12)5-7-21-8-6-16/h2-4,9,12H,5-8,10-11H2,1H3,(H3,17,18,19)
InChIKeyVDWYBNIFOKQLPT-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.96
Rot. Bonds4

About 1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine

1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine (PubChem CID 122101583) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
PubChem CID122101583
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
SMILESCOc1cccc(N/C(N)=N/CC2CC23CCSCC3)c1
InChIInChI=1S/C16H23N3OS/c1-20-14-4-2-3-13(9-14)19-15(17)18-11-12-10-16(12)5-7-21-8-6-16/h2-4,9,12H,5-8,10-11H2,1H3,(H3,17,18,19)
InChIKeyVDWYBNIFOKQLPT-UHFFFAOYSA-N
XLogP2.96
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.96
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'}

Analyze 1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-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

Related Compounds

1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
CID 122101606
2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120762442
2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111078425
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
1-(3-methoxyphenyl)-2-[(2-phenylcyclopropyl)methyl]guanidine
CID 111810616
1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
CID 120973515
1-(3-methoxyphenyl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111101250
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111026750
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 119148133
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine?
The IUPAC name of 1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine (CID 122101583) is 1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine is COc1cccc(N/C(N)=N/CC2CC23CCSCC3)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine?
The InChIKey is VDWYBNIFOKQLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-20-14-4-2-3-13(9-14)19-15(17)18-11-12-10-16(12)5-7-21-8-6-16/h2-4,9,12H,5-8,10-11H2,1H3,(H3,17,18,19).
What are the key properties of 1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine?
1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine has a molecular weight of 305.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine is sourced from PubChem (CID 122101583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).