1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

C19H35N3OS — CID 119157386

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC1CCC2CCCC2C1
InChIInChI=1S/C19H35N3OS/c1-3-20-18(21-14-19(24-2)9-11-23-12-10-19)22-17-8-7-15-5-4-6-16(15)13-17/h15-17H,3-14H2,1-2H3,(H2,20,21,22)
InChIKeyIWVPSHPNGZDGAC-UHFFFAOYSA-N
MW353.58 g/mol
LogP3.42
Rot. Bonds5

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (PubChem CID 119157386) has the molecular formula C19H35N3OS and a molecular weight of 353.58 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
PubChem CID119157386
Molecular FormulaC19H35N3OS
Molecular Weight353.58 g/mol
Exact Mass353.25
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC1CCC2CCCC2C1
InChIInChI=1S/C19H35N3OS/c1-3-20-18(21-14-19(24-2)9-11-23-12-10-19)22-17-8-7-15-5-4-6-16(15)13-17/h15-17H,3-14H2,1-2H3,(H2,20,21,22)
InChIKeyIWVPSHPNGZDGAC-UHFFFAOYSA-N
XLogP3.42
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.58
LogP ≤ 53.42
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-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

1-(1-acetylpiperidin-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 119139737
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111510243
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-ethyl-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119134195
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441819
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515307
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495191
1-ethyl-3-(3-methylbutyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111494941
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111827217
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528186
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111512443
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513373

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (CID 119157386) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(SC)CCOCC1)NC1CCC2CCCC2C1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The InChIKey is IWVPSHPNGZDGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3OS/c1-3-20-18(21-14-19(24-2)9-11-23-12-10-19)22-17-8-7-15-5-4-6-16(15)13-17/h15-17H,3-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine has a molecular weight of 353.58 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 119157386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).