2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine

C12H13N3O2S — CID 167094657

IUPAC2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine
SMILESNC(N)=NCSCc1cc2ccccc2oc1=O
InChIInChI=1S/C12H13N3O2S/c13-12(14)15-7-18-6-9-5-8-3-1-2-4-10(8)17-11(9)16/h1-5H,6-7H2,(H4,13,14,15)
InChIKeyZNINFPSVRFIVBS-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.26
Rot. Bonds4

About 2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine

2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine (PubChem CID 167094657) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine.

Molecular Properties

Compound Name2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine
PubChem CID167094657
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine
SMILESNC(N)=NCSCc1cc2ccccc2oc1=O
InChIInChI=1S/C12H13N3O2S/c13-12(14)15-7-18-6-9-5-8-3-1-2-4-10(8)17-11(9)16/h1-5H,6-7H2,(H4,13,14,15)
InChIKeyZNINFPSVRFIVBS-UHFFFAOYSA-N
XLogP1.26
TPSA94.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.26
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-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine
CID 167094479
3-(hydroxymethyl)chromen-2-one
CID 22921481
O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate
CID 139325148
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
acetic acid;3-(hydroxymethyl)chromen-2-one
CID 174966490
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
3-(2-bromoethyl)chromen-2-one;methanamine
CID 175061055
3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one
CID 87103222
3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one
CID 102054420
[(2-oxochromen-3-yl)methylamino]methanesulfonic acid
CID 167094488
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
3-[(2-hydroxy-5-methylphenyl)methyl]chromen-2-one
CID 10355547

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine?
The IUPAC name of 2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine (CID 167094657) is 2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine.
What is the SMILES notation for 2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine?
The canonical SMILES for 2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine is NC(N)=NCSCc1cc2ccccc2oc1=O.
What is the InChIKey of 2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine?
The InChIKey is ZNINFPSVRFIVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-12(14)15-7-18-6-9-5-8-3-1-2-4-10(8)17-11(9)16/h1-5H,6-7H2,(H4,13,14,15).
What are the key properties of 2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine?
2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine has a molecular weight of 263.32 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine is sourced from PubChem (CID 167094657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).