1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C30H36N9O9PS — CID 2783950

IUPAC1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CP(=S)(Cn2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)Cn2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)c1=O
InChIInChI=1S/C30H36N9O9PS/c1-7-13-31-22(40)32(14-8-2)26(44)37(25(31)43)19-49(50,20-38-27(45)33(15-9-3)23(41)34(16-10-4)28(38)46)21-39-29(47)35(17-11-5)24(42)36(18-12-6)30(39)48/h7-12H,1-6,13-21H2
InChIKeyVIJOIIFJCWWGAZ-UHFFFAOYSA-N
MW729.71 g/mol
LogP-1.99
Rot. Bonds18

About 1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 2783950) has the molecular formula C30H36N9O9PS and a molecular weight of 729.71 g/mol. Its IUPAC name is 1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID2783950
Molecular FormulaC30H36N9O9PS
Molecular Weight729.71 g/mol
Exact Mass729.21
IUPAC Name1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CP(=S)(Cn2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)Cn2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)c1=O
InChIInChI=1S/C30H36N9O9PS/c1-7-13-31-22(40)32(14-8-2)26(44)37(25(31)43)19-49(50,20-38-27(45)33(15-9-3)23(41)34(16-10-4)28(38)46)21-39-29(47)35(17-11-5)24(42)36(18-12-6)30(39)48/h7-12H,1-6,13-21H2
InChIKeyVIJOIIFJCWWGAZ-UHFFFAOYSA-N
XLogP-1.99
TPSA198.00 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.71
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 3774339
1-[2-[Bis[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]amino]ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 15836290

Frequently Asked Questions

What is the IUPAC name of 1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 2783950) is 1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CP(=S)(Cn2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)Cn2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)c1=O.
What is the InChIKey of 1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VIJOIIFJCWWGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N9O9PS/c1-7-13-31-22(40)32(14-8-2)26(44)37(25(31)43)19-49(50,20-38-27(45)33(15-9-3)23(41)34(16-10-4)28(38)46)21-39-29(47)35(17-11-5)24(42)36(18-12-6)30(39)48/h7-12H,1-6,13-21H2.
What are the key properties of 1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 729.71 g/mol, XLogP of -1.99, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 2783950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).