1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione

C14H13ClN4O2S — CID 743083

IUPAC1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1[nH]c(=S)n2C
InChIInChI=1S/C14H13ClN4O2S/c1-17-10-11(16-13(17)22)18(2)14(21)19(12(10)20)7-8-5-3-4-6-9(8)15/h3-6H,7H2,1-2H3,(H,16,22)
InChIKeyYMAHHHZHRSQJIW-UHFFFAOYSA-N
MW336.80 g/mol
LogP1.80
Rot. Bonds2

About 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione

1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 743083) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID743083
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Name1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1[nH]c(=S)n2C
InChIInChI=1S/C14H13ClN4O2S/c1-17-10-11(16-13(17)22)18(2)14(21)19(12(10)20)7-8-5-3-4-6-9(8)15/h3-6H,7H2,1-2H3,(H,16,22)
InChIKeyYMAHHHZHRSQJIW-UHFFFAOYSA-N
XLogP1.80
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione (CID 743083) is 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione is Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1[nH]c(=S)n2C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is YMAHHHZHRSQJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-17-10-11(16-13(17)22)18(2)14(21)19(12(10)20)7-8-5-3-4-6-9(8)15/h3-6H,7H2,1-2H3,(H,16,22).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 336.80 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 743083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).