2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

C18H18N5OS2+ — CID 8562137

IUPAC2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CN(C)C(=O)CSc2[nH+]c(N)c(C#N)cc2C#N)cc1
InChIInChI=1S/C18H17N5OS2/c1-23(10-12-3-5-15(25-2)6-4-12)16(24)11-26-18-14(9-20)7-13(8-19)17(21)22-18/h3-7H,10-11H2,1-2H3,(H2,21,22)/p+1
InChIKeyZQRZNYCRLNPZOM-UHFFFAOYSA-O
MW384.51 g/mol
LogP2.30
Rot. Bonds6

About 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 8562137) has the molecular formula C18H18N5OS2+ and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID8562137
Molecular FormulaC18H18N5OS2+
Molecular Weight384.51 g/mol
Exact Mass384.09
IUPAC Name2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CN(C)C(=O)CSc2[nH+]c(N)c(C#N)cc2C#N)cc1
InChIInChI=1S/C18H17N5OS2/c1-23(10-12-3-5-15(25-2)6-4-12)16(24)11-26-18-14(9-20)7-13(8-19)17(21)22-18/h3-7H,10-11H2,1-2H3,(H2,21,22)/p+1
InChIKeyZQRZNYCRLNPZOM-UHFFFAOYSA-O
XLogP2.30
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide with MolForge

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 30317011
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809774
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
CID 8562294
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
CID 115167959
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
2-(4-aminopyrazol-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 61116908
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
(2R)-2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-phenylacetamide
CID 61163105
2-amino-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pentanamide
CID 54868960
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide
CID 8637943

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 8562137) is 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CN(C)C(=O)CSc2[nH+]c(N)c(C#N)cc2C#N)cc1.
What is the InChIKey of 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is ZQRZNYCRLNPZOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N5OS2/c1-23(10-12-3-5-15(25-2)6-4-12)16(24)11-26-18-14(9-20)7-13(8-19)17(21)22-18/h3-7H,10-11H2,1-2H3,(H2,21,22)/p+1.
What are the key properties of 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 384.51 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 8562137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).