1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one

C18H16N6O2S2 — CID 164804701

IUPAC1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
SMILESCn1c(=S)c2c(ncn2Cc2ccc(/C=C3\NC(=S)NC3=O)cc2)n(C)c1=O
InChIInChI=1S/C18H16N6O2S2/c1-22-14-13(16(27)23(2)18(22)26)24(9-19-14)8-11-5-3-10(4-6-11)7-12-15(25)21-17(28)20-12/h3-7,9H,8H2,1-2H3,(H2,20,21,25,28)/b12-7-
InChIKeyLLKXQNGOMJEKRG-GHXNOFRVSA-N
MW412.50 g/mol
LogP1.20
Rot. Bonds3

About 1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one

1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one (PubChem CID 164804701) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
PubChem CID164804701
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Name1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
SMILESCn1c(=S)c2c(ncn2Cc2ccc(/C=C3\NC(=S)NC3=O)cc2)n(C)c1=O
InChIInChI=1S/C18H16N6O2S2/c1-22-14-13(16(27)23(2)18(22)26)24(9-19-14)8-11-5-3-10(4-6-11)7-12-15(25)21-17(28)20-12/h3-7,9H,8H2,1-2H3,(H2,20,21,25,28)/b12-7-
InChIKeyLLKXQNGOMJEKRG-GHXNOFRVSA-N
XLogP1.20
TPSA85.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one?
The IUPAC name of 1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one (CID 164804701) is 1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one.
What is the SMILES notation for 1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one?
The canonical SMILES for 1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one is Cn1c(=S)c2c(ncn2Cc2ccc(/C=C3\NC(=S)NC3=O)cc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one?
The InChIKey is LLKXQNGOMJEKRG-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c1-22-14-13(16(27)23(2)18(22)26)24(9-19-14)8-11-5-3-10(4-6-11)7-12-15(25)21-17(28)20-12/h3-7,9H,8H2,1-2H3,(H2,20,21,25,28)/b12-7-.
What are the key properties of 1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one?
1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one has a molecular weight of 412.50 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one is sourced from PubChem (CID 164804701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).