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

C16H21N3OS — CID 119160587

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine
SMILESC#CCSCCN/C(=N\C)NC1CCOc2ccccc21
InChIInChI=1S/C16H21N3OS/c1-3-11-21-12-9-18-16(17-2)19-14-8-10-20-15-7-5-4-6-13(14)15/h1,4-7,14H,8-12H2,2H3,(H2,17,18,19)
InChIKeyQXBLMSLTGDCXEC-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.04
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine (PubChem CID 119160587) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine
PubChem CID119160587
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine
SMILESC#CCSCCN/C(=N\C)NC1CCOc2ccccc21
InChIInChI=1S/C16H21N3OS/c1-3-11-21-12-9-18-16(17-2)19-14-8-10-20-15-7-5-4-6-13(14)15/h1,4-7,14H,8-12H2,2H3,(H2,17,18,19)
InChIKeyQXBLMSLTGDCXEC-UHFFFAOYSA-N
XLogP2.04
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.04
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-prop-2-ynylsulfanylethyl)guanidine
CID 119148066
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 167867961
1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide
CID 111977394
N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111316036
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515320
1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
CID 119156870
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111316054
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine
CID 119152361
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906815
2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119160740
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
CID 97083391
4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 113348664

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine (CID 119160587) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine is C#CCSCCN/C(=N\C)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine?
The InChIKey is QXBLMSLTGDCXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-11-21-12-9-18-16(17-2)19-14-8-10-20-15-7-5-4-6-13(14)15/h1,4-7,14H,8-12H2,2H3,(H2,17,18,19).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine has a molecular weight of 303.43 g/mol, XLogP of 2.04, 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-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine is sourced from PubChem (CID 119160587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).