1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine

C11H15N5O2S — CID 54318670

IUPAC1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCS(=O)Cc1ncccc1O
InChIInChI=1S/C11H15N5O2S/c1-13-11(16-8-12)15-5-6-19(18)7-9-10(17)3-2-4-14-9/h2-4,17H,5-7H2,1H3,(H2,13,15,16)
InChIKeySQAZTMIOYCAKPP-UHFFFAOYSA-N
MW281.34 g/mol
LogP-0.32
Rot. Bonds5

About 1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine

1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine (PubChem CID 54318670) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine
PubChem CID54318670
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCS(=O)Cc1ncccc1O
InChIInChI=1S/C11H15N5O2S/c1-13-11(16-8-12)15-5-6-19(18)7-9-10(17)3-2-4-14-9/h2-4,17H,5-7H2,1H3,(H2,13,15,16)
InChIKeySQAZTMIOYCAKPP-UHFFFAOYSA-N
XLogP-0.32
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[Amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride
CID 16682688
Skf 92857
CID 6454461
1-Cyano-3-[2-[(3-hydroxypyridin-2-yl)methylsulfanyl]ethyl]-2-(2,2,2-trifluoroethyl)guanidine
CID 53782770
N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide
CID 54233820
2-[2-[[(Z)-2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol
CID 70508029
2-[2-[[2-Nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol
CID 70508031
2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol
CID 89302994
(3-Hydroxy-2-pyridinyl)methyl imidothiocarbamate dihydrochloride dihydrate
CID 2827970
(3-Hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride
CID 90660529
2-({[Amino(iminio)methyl]sulfanyl}methyl)-3-hydroxypyridinium
CID 3727434
2-{[(2-Aminoethyl)sulfanyl]methyl}pyridin-3-OL
CID 12951534
2-[2-[(4-nitro-2,3-dihydro-1H-pyrrol-5-yl)amino]ethylsulfanylmethyl]pyridin-3-ol
CID 20209500

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine (CID 54318670) is 1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine is C/N=C(\NC#N)NCCS(=O)Cc1ncccc1O.
What is the InChIKey of 1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine?
The InChIKey is SQAZTMIOYCAKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-13-11(16-8-12)15-5-6-19(18)7-9-10(17)3-2-4-14-9/h2-4,17H,5-7H2,1H3,(H2,13,15,16).
What are the key properties of 1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine?
1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine has a molecular weight of 281.34 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine is sourced from PubChem (CID 54318670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).