N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C18H20N6O3S — CID 164885647

IUPACN-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20N6O3S/c1-4-24-14-15(22(2)18(27)23(3)16(14)26)20-17(24)28-11-13(25)21-19-10-12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,21,25)/b19-10+
InChIKeyTVSGUAKEEXWWTI-VXLYETTFSA-N
MW400.46 g/mol
LogP0.70
Rot. Bonds6

About N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 164885647) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID164885647
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC NameN-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20N6O3S/c1-4-24-14-15(22(2)18(27)23(3)16(14)26)20-17(24)28-11-13(25)21-19-10-12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,21,25)/b19-10+
InChIKeyTVSGUAKEEXWWTI-VXLYETTFSA-N
XLogP0.70
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-benzylideneamino]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 5469328
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
methyl 2-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1269499
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 10363356
benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 651627
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 655299
N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 4007298
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246
N-(3-chloro-4-methylphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3178459
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 164885647) is N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is CCn1c(SCC(=O)N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is TVSGUAKEEXWWTI-VXLYETTFSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-4-24-14-15(22(2)18(27)23(3)16(14)26)20-17(24)28-11-13(25)21-19-10-12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,21,25)/b19-10+.
What are the key properties of N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 400.46 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 164885647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).