9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione

C14H12Cl2N4O2S — CID 22300619

IUPAC9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(=S)n(Cc3ccc(Cl)c(Cl)c3)c2n(C)c1=O
InChIInChI=1S/C14H12Cl2N4O2S/c1-18-11-10(12(21)19(2)14(18)22)17-13(23)20(11)6-7-3-4-8(15)9(16)5-7/h3-5H,6H2,1-2H3,(H,17,23)
InChIKeyLFBPANZHSKCIKB-UHFFFAOYSA-N
MW371.25 g/mol
LogP2.45
Rot. Bonds2

About 9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione

9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione (PubChem CID 22300619) has the molecular formula C14H12Cl2N4O2S and a molecular weight of 371.25 g/mol. Its IUPAC name is 9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione.

Molecular Properties

Compound Name9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
PubChem CID22300619
Molecular FormulaC14H12Cl2N4O2S
Molecular Weight371.25 g/mol
Exact Mass370.01
IUPAC Name9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(=S)n(Cc3ccc(Cl)c(Cl)c3)c2n(C)c1=O
InChIInChI=1S/C14H12Cl2N4O2S/c1-18-11-10(12(21)19(2)14(18)22)17-13(23)20(11)6-7-3-4-8(15)9(16)5-7/h3-5H,6H2,1-2H3,(H,17,23)
InChIKeyLFBPANZHSKCIKB-UHFFFAOYSA-N
XLogP2.45
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 52.45
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 9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione?
The IUPAC name of 9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione (CID 22300619) is 9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione.
What is the SMILES notation for 9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione?
The canonical SMILES for 9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(=S)n(Cc3ccc(Cl)c(Cl)c3)c2n(C)c1=O.
What is the InChIKey of 9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione?
The InChIKey is LFBPANZHSKCIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O2S/c1-18-11-10(12(21)19(2)14(18)22)17-13(23)20(11)6-7-3-4-8(15)9(16)5-7/h3-5H,6H2,1-2H3,(H,17,23).
What are the key properties of 9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione?
9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione has a molecular weight of 371.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione is sourced from PubChem (CID 22300619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).