2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione

C12H8Cl3N5S — CID 162767093

IUPAC2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione
SMILESNc1nc(Cl)c2[nH]c(=S)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C12H8Cl3N5S/c13-6-2-1-5(3-7(6)14)4-20-10-8(17-12(20)21)9(15)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)
InChIKeyPQXHMWQOPLWHOH-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.08
Rot. Bonds2

About 2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione

2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione (PubChem CID 162767093) has the molecular formula C12H8Cl3N5S and a molecular weight of 360.66 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione
PubChem CID162767093
Molecular FormulaC12H8Cl3N5S
Molecular Weight360.66 g/mol
Exact Mass358.96
IUPAC Name2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione
SMILESNc1nc(Cl)c2[nH]c(=S)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C12H8Cl3N5S/c13-6-2-1-5(3-7(6)14)4-20-10-8(17-12(20)21)9(15)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)
InChIKeyPQXHMWQOPLWHOH-UHFFFAOYSA-N
XLogP4.08
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione
CID 162767100
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purin-8-one
CID 162767090
2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one
CID 162767091
9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
CID 22300619
2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one
CID 165147114
3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289727
methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate
CID 165147119
2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one
CID 155920144
2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
CID 174423329
methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4641991
2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one
CID 86696631
6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one
CID 139454761

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione?
The IUPAC name of 2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione (CID 162767093) is 2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione.
What is the SMILES notation for 2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione?
The canonical SMILES for 2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione is Nc1nc(Cl)c2[nH]c(=S)n(Cc3ccc(Cl)c(Cl)c3)c2n1.
What is the InChIKey of 2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione?
The InChIKey is PQXHMWQOPLWHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N5S/c13-6-2-1-5(3-7(6)14)4-20-10-8(17-12(20)21)9(15)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19).
What are the key properties of 2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione?
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione has a molecular weight of 360.66 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione is sourced from PubChem (CID 162767093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).