1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine

C18H27N3OS — CID 122101606

IUPAC1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CC2CC23CCSCC3)cc1
InChIInChI=1S/C18H27N3OS/c1-13(2)22-16-5-3-15(4-6-16)21-17(19)20-12-14-11-18(14)7-9-23-10-8-18/h3-6,13-14H,7-12H2,1-2H3,(H3,19,20,21)
InChIKeyBMPRKPYRMDDVFM-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.73
Rot. Bonds5

About 1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine

1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine (PubChem CID 122101606) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
PubChem CID122101606
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CC2CC23CCSCC3)cc1
InChIInChI=1S/C18H27N3OS/c1-13(2)22-16-5-3-15(4-6-16)21-17(19)20-12-14-11-18(14)7-9-23-10-8-18/h3-6,13-14H,7-12H2,1-2H3,(H3,19,20,21)
InChIKeyBMPRKPYRMDDVFM-UHFFFAOYSA-N
XLogP3.73
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.73
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-(4-propan-2-yloxyphenyl)-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-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 120514521
2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056225
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111065669
2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111046053
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111034506
2-pent-3-enyl-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111813701
2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111068034
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089343
2-[3-(2-hydroxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 110018624

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine?
The IUPAC name of 1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine (CID 122101606) is 1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine?
The canonical SMILES for 1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine is CC(C)Oc1ccc(N/C(N)=N/CC2CC23CCSCC3)cc1.
What is the InChIKey of 1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine?
The InChIKey is BMPRKPYRMDDVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-13(2)22-16-5-3-15(4-6-16)21-17(19)20-12-14-11-18(14)7-9-23-10-8-18/h3-6,13-14H,7-12H2,1-2H3,(H3,19,20,21).
What are the key properties of 1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine?
1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine has a molecular weight of 333.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine is sourced from PubChem (CID 122101606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).