1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine

C16H20N4OS — CID 122097428

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine
SMILESCc1ncsc1CC/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C16H20N4OS/c1-11-15(22-10-19-11)6-8-18-16(17)20-13-7-9-21-14-5-3-2-4-12(13)14/h2-5,10,13H,6-9H2,1H3,(H3,17,18,20)
InChIKeyAMCRZBFOYFQDNC-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.42
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine (PubChem CID 122097428) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine
PubChem CID122097428
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine
SMILESCc1ncsc1CC/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C16H20N4OS/c1-11-15(22-10-19-11)6-8-18-16(17)20-13-7-9-21-14-5-3-2-4-12(13)14/h2-5,10,13H,6-9H2,1H3,(H3,17,18,20)
InChIKeyAMCRZBFOYFQDNC-UHFFFAOYSA-N
XLogP2.42
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.42
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'}

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Related Compounds

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-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 119148401
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111600156
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806285
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-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine
CID 119140682
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]benzamide
CID 119141008
1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111817826
2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122097645
2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597502

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine (CID 122097428) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine is Cc1ncsc1CC/N=C(\N)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine?
The InChIKey is AMCRZBFOYFQDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-11-15(22-10-19-11)6-8-18-16(17)20-13-7-9-21-14-5-3-2-4-12(13)14/h2-5,10,13H,6-9H2,1H3,(H3,17,18,20).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine has a molecular weight of 316.43 g/mol, XLogP of 2.42, 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-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 122097428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).