5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione

C31H30N6S3 — CID 73351167

IUPAC5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione
SMILES[H]/N=c1/c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2nc(SCCN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C31H30N6S3/c32-27-26-28(33-30(35(27)23-13-5-1-6-14-23)40-22-21-34-19-11-4-12-20-34)36(24-15-7-2-8-16-24)31(39)37(29(26)38)25-17-9-3-10-18-25/h1-3,5-10,13-18,32H,4,11-12,19-22H2/b32-27-
InChIKeyWJQDRJWYSCYVJO-MXNGAVTRSA-N
MW582.82 g/mol
LogP7.12
Rot. Bonds7

About 5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione

5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione (PubChem CID 73351167) has the molecular formula C31H30N6S3 and a molecular weight of 582.82 g/mol. Its IUPAC name is 5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione.

Molecular Properties

Compound Name5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione
PubChem CID73351167
Molecular FormulaC31H30N6S3
Molecular Weight582.82 g/mol
Exact Mass582.17
IUPAC Name5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione
SMILES[H]/N=c1/c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2nc(SCCN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C31H30N6S3/c32-27-26-28(33-30(35(27)23-13-5-1-6-14-23)40-22-21-34-19-11-4-12-20-34)36(24-15-7-2-8-16-24)31(39)37(29(26)38)25-17-9-3-10-18-25/h1-3,5-10,13-18,32H,4,11-12,19-22H2/b32-27-
InChIKeyWJQDRJWYSCYVJO-MXNGAVTRSA-N
XLogP7.12
TPSA54.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione?
The IUPAC name of 5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione (CID 73351167) is 5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione.
What is the SMILES notation for 5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione?
The canonical SMILES for 5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione is [H]/N=c1/c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2nc(SCCN2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione?
The InChIKey is WJQDRJWYSCYVJO-MXNGAVTRSA-N. The full InChI is InChI=1S/C31H30N6S3/c32-27-26-28(33-30(35(27)23-13-5-1-6-14-23)40-22-21-34-19-11-4-12-20-34)36(24-15-7-2-8-16-24)31(39)37(29(26)38)25-17-9-3-10-18-25/h1-3,5-10,13-18,32H,4,11-12,19-22H2/b32-27-.
What are the key properties of 5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione?
5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione has a molecular weight of 582.82 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dithione is sourced from PubChem (CID 73351167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).