1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone

C16H17NO2S2 — CID 825257

IUPAC1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone
SMILESCOc1ccc(-n2c(C)cc(SC)c(C(C)=O)c2=S)cc1
InChIInChI=1S/C16H17NO2S2/c1-10-9-14(21-4)15(11(2)18)16(20)17(10)12-5-7-13(19-3)8-6-12/h5-9H,1-4H3
InChIKeyDDTYQIJJJDWIQO-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.45
Rot. Bonds4

About 1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone

1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone (PubChem CID 825257) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone
PubChem CID825257
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone
SMILESCOc1ccc(-n2c(C)cc(SC)c(C(C)=O)c2=S)cc1
InChIInChI=1S/C16H17NO2S2/c1-10-9-14(21-4)15(11(2)18)16(20)17(10)12-5-7-13(19-3)8-6-12/h5-9H,1-4H3
InChIKeyDDTYQIJJJDWIQO-UHFFFAOYSA-N
XLogP4.45
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(4-methoxyphenyl)-4-methyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 741661
3-(4-Methoxyphenyl)-2-thioxo-1,3-thiazolidin-4-one
CID 220736
3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-2(3H)-thione
CID 292843
1-[1-(4-Methoxyphenyl)-4,6-dimethyl-2-thioxo-1,2-dihydro-3-pyridinyl]ethanone
CID 825255
1-[1-(2-Methoxyphenyl)-6-methyl-4-(methylsulfanyl)-2-thioxo-1,2-dihydro-3-pyridinyl]ethanone
CID 825259
3-(4-methoxyphenyl)-5-(1-methyl-2(1H)-pyridinylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 2250503
3-(4-methoxyphenyl)-4-phenylthiazole-2(3H)-thione
CID 741656
(5Z)-5-benzylidene-3-(4-methoxyphenyl)-2-thioxo-1,3-thiazolidin-4-one
CID 1556190
4-(4-Methoxyphenyl)-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one
CID 4359843
methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate
CID 14595849
N-(4-Methoxyphenyl)-N-methylethanethioamide
CID 292689
4-(4-Methoxyphenyl)thiomorpholine-3,5-dione
CID 3814644

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
The IUPAC name of 1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone (CID 825257) is 1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone is COc1ccc(-n2c(C)cc(SC)c(C(C)=O)c2=S)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
The InChIKey is DDTYQIJJJDWIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-10-9-14(21-4)15(11(2)18)16(20)17(10)12-5-7-13(19-3)8-6-12/h5-9H,1-4H3.
What are the key properties of 1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone has a molecular weight of 319.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone is sourced from PubChem (CID 825257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).