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

C16H16Cl2N5O3S+ — CID 73222078

IUPACN-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
SMILESCN1C(=O)C2N=C(SCC(=O)Nc3cc(Cl)ccc3Cl)[N+](C)=C2N(C)C1=O
InChIInChI=1S/C16H15Cl2N5O3S/c1-21-13-12(14(25)23(3)16(26)22(13)2)20-15(21)27-7-11(24)19-10-6-8(17)4-5-9(10)18/h4-6,12H,7H2,1-3H3/p+1
InChIKeyLAHAAASFKFLRLL-UHFFFAOYSA-O
MW429.31 g/mol
LogP1.97
Rot. Bonds3

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

N-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide (PubChem CID 73222078) has the molecular formula C16H16Cl2N5O3S+ and a molecular weight of 429.31 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
PubChem CID73222078
Molecular FormulaC16H16Cl2N5O3S+
Molecular Weight429.31 g/mol
Exact Mass428.03
IUPAC NameN-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
SMILESCN1C(=O)C2N=C(SCC(=O)Nc3cc(Cl)ccc3Cl)[N+](C)=C2N(C)C1=O
InChIInChI=1S/C16H15Cl2N5O3S/c1-21-13-12(14(25)23(3)16(26)22(13)2)20-15(21)27-7-11(24)19-10-6-8(17)4-5-9(10)18/h4-6,12H,7H2,1-3H3/p+1
InChIKeyLAHAAASFKFLRLL-UHFFFAOYSA-O
XLogP1.97
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide (CID 73222078) is N-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide is CN1C(=O)C2N=C(SCC(=O)Nc3cc(Cl)ccc3Cl)[N+](C)=C2N(C)C1=O.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
The InChIKey is LAHAAASFKFLRLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15Cl2N5O3S/c1-21-13-12(14(25)23(3)16(26)22(13)2)20-15(21)27-7-11(24)19-10-6-8(17)4-5-9(10)18/h4-6,12H,7H2,1-3H3/p+1.
What are the key properties of N-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
N-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide has a molecular weight of 429.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 73222078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).