1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione

C25H33N9O4S4 — CID 91020646

IUPAC1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCCCN(CCCC)c1nc(SC2CC(=O)N(CCN3C(=O)CC(Sc4nc(C)[nH]c(=S)n4)C3=O)C2=O)nc(=S)[nH]1
InChIInChI=1S/C25H33N9O4S4/c1-4-6-8-32(9-7-5-2)21-28-23(40)31-25(29-21)42-16-13-18(36)34(20(16)38)11-10-33-17(35)12-15(19(33)37)41-24-27-14(3)26-22(39)30-24/h15-16H,4-13H2,1-3H3,(H,26,27,30,39)(H,28,29,31,40)
InChIKeyUMKRJRHNESAAQN-UHFFFAOYSA-N
MW651.87 g/mol
LogP3.24
Rot. Bonds14

About 1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione

1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 91020646) has the molecular formula C25H33N9O4S4 and a molecular weight of 651.87 g/mol. Its IUPAC name is 1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID91020646
Molecular FormulaC25H33N9O4S4
Molecular Weight651.87 g/mol
Exact Mass651.15
IUPAC Name1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCCCN(CCCC)c1nc(SC2CC(=O)N(CCN3C(=O)CC(Sc4nc(C)[nH]c(=S)n4)C3=O)C2=O)nc(=S)[nH]1
InChIInChI=1S/C25H33N9O4S4/c1-4-6-8-32(9-7-5-2)21-28-23(40)31-25(29-21)42-16-13-18(36)34(20(16)38)11-10-33-17(35)12-15(19(33)37)41-24-27-14(3)26-22(39)30-24/h15-16H,4-13H2,1-3H3,(H,26,27,30,39)(H,28,29,31,40)
InChIKeyUMKRJRHNESAAQN-UHFFFAOYSA-N
XLogP3.24
TPSA161.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.87
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione (CID 91020646) is 1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione is CCCCN(CCCC)c1nc(SC2CC(=O)N(CCN3C(=O)CC(Sc4nc(C)[nH]c(=S)n4)C3=O)C2=O)nc(=S)[nH]1.
What is the InChIKey of 1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is UMKRJRHNESAAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O4S4/c1-4-6-8-32(9-7-5-2)21-28-23(40)31-25(29-21)42-16-13-18(36)34(20(16)38)11-10-33-17(35)12-15(19(33)37)41-24-27-14(3)26-22(39)30-24/h15-16H,4-13H2,1-3H3,(H,26,27,30,39)(H,28,29,31,40).
What are the key properties of 1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione?
1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 651.87 g/mol, XLogP of 3.24, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[2-(dibutylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-3-[(2-methyl-6-sulfanylidene-1H-1,3,5-triazin-4-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 91020646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).