2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine

C13H15N3O2S — CID 167094479

IUPAC2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine
SMILESNC(N)=NCCSCc1cc2ccccc2oc1=O
InChIInChI=1S/C13H15N3O2S/c14-13(15)16-5-6-19-8-10-7-9-3-1-2-4-11(9)18-12(10)17/h1-4,7H,5-6,8H2,(H4,14,15,16)
InChIKeyFJGWTCKQFLDFEM-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.30
Rot. Bonds5

About 2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine

2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 167094479) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine
PubChem CID167094479
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine
SMILESNC(N)=NCCSCc1cc2ccccc2oc1=O
InChIInChI=1S/C13H15N3O2S/c14-13(15)16-5-6-19-8-10-7-9-3-1-2-4-11(9)18-12(10)17/h1-4,7H,5-6,8H2,(H4,14,15,16)
InChIKeyFJGWTCKQFLDFEM-UHFFFAOYSA-N
XLogP1.30
TPSA94.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine
CID 167094657
O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate
CID 139325148
3-(hydroxymethyl)chromen-2-one
CID 22921481
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine;hydroiodide
CID 110884483
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
3-(2-bromoethyl)chromen-2-one;methanamine
CID 175061055
acetic acid;3-(hydroxymethyl)chromen-2-one
CID 174966490
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide
CID 54076566
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide
CID 8743684
3-(2-aminoethylsulfanyl)chromen-2-one
CID 134066932

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine (CID 167094479) is 2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine is NC(N)=NCCSCc1cc2ccccc2oc1=O.
What is the InChIKey of 2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine?
The InChIKey is FJGWTCKQFLDFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-13(15)16-5-6-19-8-10-7-9-3-1-2-4-11(9)18-12(10)17/h1-4,7H,5-6,8H2,(H4,14,15,16).
What are the key properties of 2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine?
2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 277.35 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 167094479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).