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

C19H24IN3OS — CID 120973800

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCSCc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1.I
InChIInChI=1S/C19H23N3OS.HI/c1-24-13-15-8-6-14(7-9-15)12-21-19(20)22-17-10-11-23-18-5-3-2-4-16(17)18;/h2-9,17H,10-13H2,1H3,(H3,20,21,22);1H
InChIKeyGWKSNMFEAMMGKO-UHFFFAOYSA-N
MW469.39 g/mol
LogP4.10
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 120973800) has the molecular formula C19H24IN3OS and a molecular weight of 469.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID120973800
Molecular FormulaC19H24IN3OS
Molecular Weight469.39 g/mol
Exact Mass469.07
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCSCc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1.I
InChIInChI=1S/C19H23N3OS.HI/c1-24-13-15-8-6-14(7-9-15)12-21-19(20)22-17-10-11-23-18-5-3-2-4-16(17)18;/h2-9,17H,10-13H2,1H3,(H3,20,21,22);1H
InChIKeyGWKSNMFEAMMGKO-UHFFFAOYSA-N
XLogP4.10
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598073
4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111598376
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
CID 111599080
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 119161127
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600269
2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598517
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111814145
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119140687
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111599589

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 120973800) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide is CSCc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GWKSNMFEAMMGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS.HI/c1-24-13-15-8-6-14(7-9-15)12-21-19(20)22-17-10-11-23-18-5-3-2-4-16(17)18;/h2-9,17H,10-13H2,1H3,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 469.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 120973800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).