1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one

C15H24N2O2S — CID 123188916

IUPAC1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one
SMILESO=c1c(O)c(CNCCS)ccn1CC1CCCCC1
InChIInChI=1S/C15H24N2O2S/c18-14-13(10-16-7-9-20)6-8-17(15(14)19)11-12-4-2-1-3-5-12/h6,8,12,16,18,20H,1-5,7,9-11H2
InChIKeyZTRHTKBLGADPGJ-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.15
Rot. Bonds6

About 1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one

1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one (PubChem CID 123188916) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one
PubChem CID123188916
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one
SMILESO=c1c(O)c(CNCCS)ccn1CC1CCCCC1
InChIInChI=1S/C15H24N2O2S/c18-14-13(10-16-7-9-20)6-8-17(15(14)19)11-12-4-2-1-3-5-12/h6,8,12,16,18,20H,1-5,7,9-11H2
InChIKeyZTRHTKBLGADPGJ-UHFFFAOYSA-N
XLogP2.15
TPSA54.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 99799024
1-(cyclopentylmethyl)-3-methylpyridin-2-one
CID 115746868
7-(cyclohexylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 121273233
2-[(2-cyclopentylethylamino)methyl]-6-methylphenol
CID 112554008
5-[(cyclohexylmethylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 43371413
1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione
CID 163347017
1-(cyclopentylmethyl)pyridin-2-one
CID 115582447
2-chloro-6-[(3-cyclopentylpropylamino)methyl]phenol
CID 114136728
1-(cyclohexylmethyl)indole-4-carboxylic acid
CID 43316618
2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride
CID 71365544
1-(cyclohexylmethyl)pyridin-4-one
CID 116622212
4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one
CID 141088427

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one?
The IUPAC name of 1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one (CID 123188916) is 1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one?
The canonical SMILES for 1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one is O=c1c(O)c(CNCCS)ccn1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one?
The InChIKey is ZTRHTKBLGADPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c18-14-13(10-16-7-9-20)6-8-17(15(14)19)11-12-4-2-1-3-5-12/h6,8,12,16,18,20H,1-5,7,9-11H2.
What are the key properties of 1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one?
1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one has a molecular weight of 296.44 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-hydroxy-4-[(2-sulfanylethylamino)methyl]pyridin-2-one is sourced from PubChem (CID 123188916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).