1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol

C15H14Cl2N4S — CID 174676987

IUPAC1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol
SMILESCCC(S)n1c(-c2ccccc2Cl)nc2c(Cl)nc(C)nc21
InChIInChI=1S/C15H14Cl2N4S/c1-3-11(22)21-14(9-6-4-5-7-10(9)16)20-12-13(17)18-8(2)19-15(12)21/h4-7,11,22H,3H2,1-2H3
InChIKeyLWUTZGKMJMAUOM-UHFFFAOYSA-N
MW353.28 g/mol
LogP4.95
Rot. Bonds3

About 1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol

1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol (PubChem CID 174676987) has the molecular formula C15H14Cl2N4S and a molecular weight of 353.28 g/mol. Its IUPAC name is 1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol.

Molecular Properties

Compound Name1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol
PubChem CID174676987
Molecular FormulaC15H14Cl2N4S
Molecular Weight353.28 g/mol
Exact Mass352.03
IUPAC Name1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol
SMILESCCC(S)n1c(-c2ccccc2Cl)nc2c(Cl)nc(C)nc21
InChIInChI=1S/C15H14Cl2N4S/c1-3-11(22)21-14(9-6-4-5-7-10(9)16)20-12-13(17)18-8(2)19-15(12)21/h4-7,11,22H,3H2,1-2H3
InChIKeyLWUTZGKMJMAUOM-UHFFFAOYSA-N
XLogP4.95
TPSA43.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol?
The IUPAC name of 1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol (CID 174676987) is 1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol.
What is the SMILES notation for 1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol?
The canonical SMILES for 1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol is CCC(S)n1c(-c2ccccc2Cl)nc2c(Cl)nc(C)nc21.
What is the InChIKey of 1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol?
The InChIKey is LWUTZGKMJMAUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4S/c1-3-11(22)21-14(9-6-4-5-7-10(9)16)20-12-13(17)18-8(2)19-15(12)21/h4-7,11,22H,3H2,1-2H3.
What are the key properties of 1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol?
1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol has a molecular weight of 353.28 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]propane-1-thiol is sourced from PubChem (CID 174676987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).