N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide

C16H17FN5O3S+ — CID 78468999

IUPACN-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
SMILESCN1C(=O)C2N=C(SCC(=O)Nc3cccc(F)c3)[N+](C)=C2N(C)C1=O
InChIInChI=1S/C16H16FN5O3S/c1-20-13-12(14(24)22(3)16(25)21(13)2)19-15(20)26-8-11(23)18-10-6-4-5-9(17)7-10/h4-7,12H,8H2,1-3H3/p+1
InChIKeyCZSUWQACTXCDNJ-UHFFFAOYSA-O
MW378.41 g/mol
LogP0.80
Rot. Bonds3

About N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide

N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide (PubChem CID 78468999) has the molecular formula C16H17FN5O3S+ and a molecular weight of 378.41 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
PubChem CID78468999
Molecular FormulaC16H17FN5O3S+
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC NameN-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
SMILESCN1C(=O)C2N=C(SCC(=O)Nc3cccc(F)c3)[N+](C)=C2N(C)C1=O
InChIInChI=1S/C16H16FN5O3S/c1-20-13-12(14(24)22(3)16(25)21(13)2)19-15(20)26-8-11(23)18-10-6-4-5-9(17)7-10/h4-7,12H,8H2,1-3H3/p+1
InChIKeyCZSUWQACTXCDNJ-UHFFFAOYSA-O
XLogP0.80
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
CID 78468978
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 7196646
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 63315183
2-(4,5-dimethylimidazol-1-yl)-N-(3-fluorophenyl)acetamide
CID 115616714
2-(3-amino-2-methylphenyl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 79144177
N-(3-fluorophenyl)-2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64666802
N-(3-fluorophenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9072418
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 33395570
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 135561611
N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
CID 73452493
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 7110294
3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide
CID 44817242

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide (CID 78468999) is N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide is CN1C(=O)C2N=C(SCC(=O)Nc3cccc(F)c3)[N+](C)=C2N(C)C1=O.
What is the InChIKey of N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
The InChIKey is CZSUWQACTXCDNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16FN5O3S/c1-20-13-12(14(24)22(3)16(25)21(13)2)19-15(20)26-8-11(23)18-10-6-4-5-9(17)7-10/h4-7,12H,8H2,1-3H3/p+1.
What are the key properties of N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide has a molecular weight of 378.41 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 78468999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).