1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine

C19H23N3OS — CID 119140682

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine
SMILESCc1ccc(SCC/N=C(\N)NC2CCOc3ccccc32)cc1
InChIInChI=1S/C19H23N3OS/c1-14-6-8-15(9-7-14)24-13-11-21-19(20)22-17-10-12-23-18-5-3-2-4-16(17)18/h2-9,17H,10-13H2,1H3,(H3,20,21,22)
InChIKeyFYAYJLZUTJYDPR-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.52
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine (PubChem CID 119140682) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine
PubChem CID119140682
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine
SMILESCc1ccc(SCC/N=C(\N)NC2CCOc3ccccc32)cc1
InChIInChI=1S/C19H23N3OS/c1-14-6-8-15(9-7-14)24-13-11-21-19(20)22-17-10-12-23-18-5-3-2-4-16(17)18/h2-9,17H,10-13H2,1H3,(H3,20,21,22)
InChIKeyFYAYJLZUTJYDPR-UHFFFAOYSA-N
XLogP3.52
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 111600276
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119148066
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111599164
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 119161127
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methyl-3-phenylbutyl)guanidine;hydrobromide
CID 155949639
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817234
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine
CID 111598878
2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122097645

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine (CID 119140682) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine is Cc1ccc(SCC/N=C(\N)NC2CCOc3ccccc32)cc1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine?
The InChIKey is FYAYJLZUTJYDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-14-6-8-15(9-7-14)24-13-11-21-19(20)22-17-10-12-23-18-5-3-2-4-16(17)18/h2-9,17H,10-13H2,1H3,(H3,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine has a molecular weight of 341.48 g/mol, XLogP of 3.52, 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-[2-(4-methylphenyl)sulfanylethyl]guanidine is sourced from PubChem (CID 119140682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).