1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C19H30IN3O2S — CID 111515307

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC1CCOc2ccccc21.I
InChIInChI=1S/C19H29N3O2S.HI/c1-3-20-18(21-14-19(25-2)9-12-23-13-10-19)22-16-8-11-24-17-7-5-4-6-15(16)17;/h4-7,16H,3,8-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyHJAWRHOKOZFZKC-UHFFFAOYSA-N
MW491.44 g/mol
LogP3.60
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111515307) has the molecular formula C19H30IN3O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111515307
Molecular FormulaC19H30IN3O2S
Molecular Weight491.44 g/mol
Exact Mass491.11
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC1CCOc2ccccc21.I
InChIInChI=1S/C19H29N3O2S.HI/c1-3-20-18(21-14-19(25-2)9-12-23-13-10-19)22-16-8-11-24-17-7-5-4-6-15(16)17;/h4-7,16H,3,8-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyHJAWRHOKOZFZKC-UHFFFAOYSA-N
XLogP3.60
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515320
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine
CID 119152361
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111316039
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109392223
N-[2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111316008
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
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515780
2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
CID 111316022
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyloxan-4-yl)methyl]guanidine
CID 119152242
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-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109402305

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111515307) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(SC)CCOCC1)NC1CCOc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is HJAWRHOKOZFZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.HI/c1-3-20-18(21-14-19(25-2)9-12-23-13-10-19)22-16-8-11-24-17-7-5-4-6-15(16)17;/h4-7,16H,3,8-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 491.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111515307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).