7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione

C11H13N5O2S — CID 610046

IUPAC7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(CN=C=S)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H13N5O2S/c1-4-16-7(5-12-6-19)13-9-8(16)10(17)15(3)11(18)14(9)2/h4-5H2,1-3H3
InChIKeyOKQHPTHZOPWENY-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.06
Rot. Bonds3

About 7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione

7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 610046) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is 7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID610046
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(CN=C=S)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H13N5O2S/c1-4-16-7(5-12-6-19)13-9-8(16)10(17)15(3)11(18)14(9)2/h4-5H2,1-3H3
InChIKeyOKQHPTHZOPWENY-UHFFFAOYSA-N
XLogP0.06
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-(2-aminoethyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 51058603
7-(3-aminopropyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 82465748
7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione
CID 82463879
7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 20562612
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione
CID 135319068
1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82464413
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
7-[2-(dimethylamino)ethyl]-8-ethyl-1,3-dimethylpurine-2,6-dione
CID 54323379
8-(3-aminopropyl)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463916
2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid
CID 82464524

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione (CID 610046) is 7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione is CCn1c(CN=C=S)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is OKQHPTHZOPWENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-4-16-7(5-12-6-19)13-9-8(16)10(17)15(3)11(18)14(9)2/h4-5H2,1-3H3.
What are the key properties of 7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione?
7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 279.32 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 610046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).