1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine

C15H19N3OS — CID 119148066

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine
SMILESC#CCSCC/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C15H19N3OS/c1-2-10-20-11-8-17-15(16)18-13-7-9-19-14-6-4-3-5-12(13)14/h1,3-6,13H,7-11H2,(H3,16,17,18)
InChIKeyDQDTXGGMDPXQRK-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.78
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine (PubChem CID 119148066) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine
PubChem CID119148066
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine
SMILESC#CCSCC/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C15H19N3OS/c1-2-10-20-11-8-17-15(16)18-13-7-9-19-14-6-4-3-5-12(13)14/h1,3-6,13H,7-11H2,(H3,16,17,18)
InChIKeyDQDTXGGMDPXQRK-UHFFFAOYSA-N
XLogP1.78
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.78
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine
CID 119140682
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119160587
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597502
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
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-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119146620
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(dimethylamino)cyclopropyl]methyl]guanidine
CID 122099464
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-(2-methoxyethoxy)ethyl]guanidine
CID 111599164

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine (CID 119148066) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine is C#CCSCC/N=C(\N)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine?
The InChIKey is DQDTXGGMDPXQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-2-10-20-11-8-17-15(16)18-13-7-9-19-14-6-4-3-5-12(13)14/h1,3-6,13H,7-11H2,(H3,16,17,18).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine has a molecular weight of 289.40 g/mol, XLogP of 1.78, 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-prop-2-ynylsulfanylethyl)guanidine is sourced from PubChem (CID 119148066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).