N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide

C16H23N5O3S — CID 6458625

IUPACN-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NC(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H23N5O3S/c1-7-8-21-11-12(19(5)15(24)20(6)13(11)23)17-14(21)25-9-10(22)18-16(2,3)4/h7H,1,8-9H2,2-6H3,(H,18,22)
InChIKeyDJTLHSKNGOSPGN-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.63
Rot. Bonds5

About N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide

N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide (PubChem CID 6458625) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide
PubChem CID6458625
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC NameN-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NC(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H23N5O3S/c1-7-8-21-11-12(19(5)15(24)20(6)13(11)23)17-14(21)25-9-10(22)18-16(2,3)4/h7H,1,8-9H2,2-6H3,(H,18,22)
InChIKeyDJTLHSKNGOSPGN-UHFFFAOYSA-N
XLogP0.63
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3188050
ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
CID 788442
8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788425
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 1081549
8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 4125212
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide (CID 6458625) is N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NC(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide?
The InChIKey is DJTLHSKNGOSPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-7-8-21-11-12(19(5)15(24)20(6)13(11)23)17-14(21)25-9-10(22)18-16(2,3)4/h7H,1,8-9H2,2-6H3,(H,18,22).
What are the key properties of N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide?
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide has a molecular weight of 365.46 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 6458625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).