2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride

C9H13ClN6O3S — CID 3076157

IUPAC2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
SMILESCl.Cn1c(=O)c2[nH]c(SCC(=O)NN)nc2n(C)c1=O
InChIInChI=1S/C9H12N6O3S.ClH/c1-14-6-5(7(17)15(2)9(14)18)11-8(12-6)19-3-4(16)13-10;/h3,10H2,1-2H3,(H,11,12)(H,13,16);1H
InChIKeyFLCCWXVXNORWQS-UHFFFAOYSA-N
MW320.76 g/mol
LogP-1.54
Rot. Bonds3

About 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride (PubChem CID 3076157) has the molecular formula C9H13ClN6O3S and a molecular weight of 320.76 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
PubChem CID3076157
Molecular FormulaC9H13ClN6O3S
Molecular Weight320.76 g/mol
Exact Mass320.05
IUPAC Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
SMILESCl.Cn1c(=O)c2[nH]c(SCC(=O)NN)nc2n(C)c1=O
InChIInChI=1S/C9H12N6O3S.ClH/c1-14-6-5(7(17)15(2)9(14)18)11-8(12-6)19-3-4(16)13-10;/h3,10H2,1-2H3,(H,11,12)(H,13,16);1H
InChIKeyFLCCWXVXNORWQS-UHFFFAOYSA-N
XLogP-1.54
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 23857745
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23829410
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
CID 3553591
1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
CID 3819701
8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 155185564
8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 165004518
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2360952
8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 155514100
N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 155813296

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride?
The IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride (CID 3076157) is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride.
What is the SMILES notation for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride?
The canonical SMILES for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride is Cl.Cn1c(=O)c2[nH]c(SCC(=O)NN)nc2n(C)c1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride?
The InChIKey is FLCCWXVXNORWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3S.ClH/c1-14-6-5(7(17)15(2)9(14)18)11-8(12-6)19-3-4(16)13-10;/h3,10H2,1-2H3,(H,11,12)(H,13,16);1H.
What are the key properties of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride?
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride has a molecular weight of 320.76 g/mol, XLogP of -1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride is sourced from PubChem (CID 3076157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).