7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione

C13H18N5O2S+ — CID 75609007

IUPAC7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione
SMILESCCCC1=[N+](CCN=C=S)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H18N5O2S/c1-4-5-9-15-11-10(18(9)7-6-14-8-21)12(19)17(3)13(20)16(11)2/h10H,4-7H2,1-3H3/q+1
InChIKeyGEGYGQSQEUMOBF-UHFFFAOYSA-N
MW308.39 g/mol
LogP0.60
Rot. Bonds5

About 7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione

7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione (PubChem CID 75609007) has the molecular formula C13H18N5O2S+ and a molecular weight of 308.39 g/mol. Its IUPAC name is 7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione
PubChem CID75609007
Molecular FormulaC13H18N5O2S+
Molecular Weight308.39 g/mol
Exact Mass308.12
IUPAC Name7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione
SMILESCCCC1=[N+](CCN=C=S)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H18N5O2S/c1-4-5-9-15-11-10(18(9)7-6-14-8-21)12(19)17(3)13(20)16(11)2/h10H,4-7H2,1-3H3/q+1
InChIKeyGEGYGQSQEUMOBF-UHFFFAOYSA-N
XLogP0.60
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione (CID 75609007) is 7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione is CCCC1=[N+](CCN=C=S)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione?
The InChIKey is GEGYGQSQEUMOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N5O2S/c1-4-5-9-15-11-10(18(9)7-6-14-8-21)12(19)17(3)13(20)16(11)2/h10H,4-7H2,1-3H3/q+1.
What are the key properties of 7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione?
7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione has a molecular weight of 308.39 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75609007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).