2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate

C9H11BrN6O2S — CID 1396558

IUPAC2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C9H11BrN6O2S/c1-15-5-4(6(17)14-9(15)18)16(7(10)13-5)2-3-19-8(11)12/h2-3H2,1H3,(H3,11,12)(H,14,17,18)
InChIKeyCCLLRGPVFJEBPC-UHFFFAOYSA-N
MW347.20 g/mol
LogP-0.19
Rot. Bonds3

About 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate

2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate (PubChem CID 1396558) has the molecular formula C9H11BrN6O2S and a molecular weight of 347.20 g/mol. Its IUPAC name is 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate.

Molecular Properties

Compound Name2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate
PubChem CID1396558
Molecular FormulaC9H11BrN6O2S
Molecular Weight347.20 g/mol
Exact Mass345.98
IUPAC Name2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C9H11BrN6O2S/c1-15-5-4(6(17)14-9(15)18)16(7(10)13-5)2-3-19-8(11)12/h2-3H2,1H3,(H3,11,12)(H,14,17,18)
InChIKeyCCLLRGPVFJEBPC-UHFFFAOYSA-N
XLogP-0.19
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 663033
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione
CID 4897575
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
CID 1409614
azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid
CID 126957435
pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
CID 3093805
7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
CID 3120030

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate?
The IUPAC name of 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate (CID 1396558) is 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate.
What is the SMILES notation for 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate?
The canonical SMILES for 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate is [H]/N=C(\N)SCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate?
The InChIKey is CCLLRGPVFJEBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN6O2S/c1-15-5-4(6(17)14-9(15)18)16(7(10)13-5)2-3-19-8(11)12/h2-3H2,1H3,(H3,11,12)(H,14,17,18).
What are the key properties of 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate?
2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate has a molecular weight of 347.20 g/mol, XLogP of -0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate is sourced from PubChem (CID 1396558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).