8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione

C9H13N5S2 — CID 57352263

IUPAC8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione
SMILESCn1c(=S)c2[nH]c(CCN)nc2n(C)c1=S
InChIInChI=1S/C9H13N5S2/c1-13-7-6(8(15)14(2)9(13)16)11-5(12-7)3-4-10/h3-4,10H2,1-2H3,(H,11,12)
InChIKeyHOGHVIJAZZRKLM-UHFFFAOYSA-N
MW255.37 g/mol
LogP1.20
Rot. Bonds2

About 8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione

8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione (PubChem CID 57352263) has the molecular formula C9H13N5S2 and a molecular weight of 255.37 g/mol. Its IUPAC name is 8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione.

Molecular Properties

Compound Name8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione
PubChem CID57352263
Molecular FormulaC9H13N5S2
Molecular Weight255.37 g/mol
Exact Mass255.06
IUPAC Name8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione
SMILESCn1c(=S)c2[nH]c(CCN)nc2n(C)c1=S
InChIInChI=1S/C9H13N5S2/c1-13-7-6(8(15)14(2)9(13)16)11-5(12-7)3-4-10/h3-4,10H2,1-2H3,(H,11,12)
InChIKeyHOGHVIJAZZRKLM-UHFFFAOYSA-N
XLogP1.20
TPSA64.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione
CID 57350118
1,3-dimethyl-7H-purine-2,6-dithione
CID 5376024
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione
CID 82465103
8-(2-aminoethyl)-3-cyclohexyl-1-ethyl-7H-purine-2,6-dione
CID 82465205
1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
CID 90447937
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
2-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)ethanamine
CID 82236116
6,9-dimethyl-1,7-dihydropurine-2,8-dithione
CID 130009307
8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
CID 4596120
6-(2-aminoethyl)-4-chloro-1H-pyrimidine-2-thione
CID 82603190
N-(2-aminoethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(2-phenylethyl)propanamide
CID 120885616

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione?
The IUPAC name of 8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione (CID 57352263) is 8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione.
What is the SMILES notation for 8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione?
The canonical SMILES for 8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione is Cn1c(=S)c2[nH]c(CCN)nc2n(C)c1=S.
What is the InChIKey of 8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione?
The InChIKey is HOGHVIJAZZRKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S2/c1-13-7-6(8(15)14(2)9(13)16)11-5(12-7)3-4-10/h3-4,10H2,1-2H3,(H,11,12).
What are the key properties of 8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione?
8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione has a molecular weight of 255.37 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione is sourced from PubChem (CID 57352263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).