1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide

C18H28IN3O3S — CID 119139952

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(=N\CC1CCS(=O)(=O)C1)NC1CCOc2ccccc21.I
InChIInChI=1S/C18H27N3O3S.HI/c1-13(2)20-18(19-11-14-8-10-25(22,23)12-14)21-16-7-9-24-17-6-4-3-5-15(16)17;/h3-6,13-14,16H,7-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyZDNYLFBKDFMRQB-UHFFFAOYSA-N
MW493.41 g/mol
LogP2.51
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 119139952) has the molecular formula C18H28IN3O3S and a molecular weight of 493.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID119139952
Molecular FormulaC18H28IN3O3S
Molecular Weight493.41 g/mol
Exact Mass493.09
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(=N\CC1CCS(=O)(=O)C1)NC1CCOc2ccccc21.I
InChIInChI=1S/C18H27N3O3S.HI/c1-13(2)20-18(19-11-14-8-10-25(22,23)12-14)21-16-7-9-24-17-6-4-3-5-15(16)17;/h3-6,13-14,16H,7-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyZDNYLFBKDFMRQB-UHFFFAOYSA-N
XLogP2.51
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 52.51
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-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021388
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893926
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111542166
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94148995
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine
CID 119139947
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044694
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906099
3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 119140846
2-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)propanoic acid
CID 55063461
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-phenylcyclopentyl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907838
2-[[(3-cyclopentylpropylamino)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907828
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 167867961

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide (CID 119139952) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide is CC(C)N/C(=N\CC1CCS(=O)(=O)C1)NC1CCOc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is ZDNYLFBKDFMRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.HI/c1-13(2)20-18(19-11-14-8-10-25(22,23)12-14)21-16-7-9-24-17-6-4-3-5-15(16)17;/h3-6,13-14,16H,7-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 493.41 g/mol, XLogP of 2.51, 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-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 119139952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).