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

C18H28IN3O2S — CID 111515320

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1(SC)CCOCC1)NC1CCOc2ccccc21.I
InChIInChI=1S/C18H27N3O2S.HI/c1-19-17(20-13-18(24-2)8-11-22-12-9-18)21-15-7-10-23-16-6-4-3-5-14(15)16;/h3-6,15H,7-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyGEDSIALTSOAPNR-UHFFFAOYSA-N
MW477.41 g/mol
LogP3.21
Rot. Bonds4

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111515320) has the molecular formula C18H28IN3O2S and a molecular weight of 477.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111515320
Molecular FormulaC18H28IN3O2S
Molecular Weight477.41 g/mol
Exact Mass477.09
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1(SC)CCOCC1)NC1CCOc2ccccc21.I
InChIInChI=1S/C18H27N3O2S.HI/c1-19-17(20-13-18(24-2)8-11-22-12-9-18)21-15-7-10-23-16-6-4-3-5-14(15)16;/h3-6,15H,7-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyGEDSIALTSOAPNR-UHFFFAOYSA-N
XLogP3.21
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 53.21
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)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515307
1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
CID 119156870
1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide
CID 111977394
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 167867961
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119160587
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111493971
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515790
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111511485
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513285
N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111316036
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyloxan-4-yl)methyl]guanidine
CID 119152242
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-phenylcyclopentyl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907838

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111515320) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1(SC)CCOCC1)NC1CCOc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is GEDSIALTSOAPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.HI/c1-19-17(20-13-18(24-2)8-11-22-12-9-18)21-15-7-10-23-16-6-4-3-5-14(15)16;/h3-6,15H,7-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 3.21, 4 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)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111515320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).