1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate

C23H22N4O15S — CID 90323330

IUPAC1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate
SMILESNC(=S)c1ccc(OC(=O)CCC(=O)Oc2ccccc2C(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])cc1
InChIInChI=1S/C23H22N4O15S/c24-21(43)15-5-7-16(8-6-15)41-19(28)9-10-20(29)42-18-4-2-1-3-17(18)22(30)37-11-23(12-38-25(31)32,13-39-26(33)34)14-40-27(35)36/h1-8H,9-14H2,(H2,24,43)
InChIKeyFPHNOYLVBWDYCV-UHFFFAOYSA-N
MW626.51 g/mol
LogP1.38
Rot. Bonds18

About 1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate

1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate (PubChem CID 90323330) has the molecular formula C23H22N4O15S and a molecular weight of 626.51 g/mol. Its IUPAC name is 1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate.

Molecular Properties

Compound Name1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate
PubChem CID90323330
Molecular FormulaC23H22N4O15S
Molecular Weight626.51 g/mol
Exact Mass626.08
IUPAC Name1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate
SMILESNC(=S)c1ccc(OC(=O)CCC(=O)Oc2ccccc2C(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])cc1
InChIInChI=1S/C23H22N4O15S/c24-21(43)15-5-7-16(8-6-15)41-19(28)9-10-20(29)42-18-4-2-1-3-17(18)22(30)37-11-23(12-38-25(31)32,13-39-26(33)34)14-40-27(35)36/h1-8H,9-14H2,(H2,24,43)
InChIKeyFPHNOYLVBWDYCV-UHFFFAOYSA-N
XLogP1.38
TPSA262.03 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.51
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate 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

(4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate
CID 153234236
(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553
(Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium
CID 90323348
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
CID 90323546
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate
CID 158156431
[2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate
CID 58083681
[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
CID 54498561
[12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium
CID 102514686
[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate
CID 163829030
2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate
CID 90323498
(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate
CID 161481348

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate?
The IUPAC name of 1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate (CID 90323330) is 1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate.
What is the SMILES notation for 1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate?
The canonical SMILES for 1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate is NC(=S)c1ccc(OC(=O)CCC(=O)Oc2ccccc2C(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])cc1.
What is the InChIKey of 1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate?
The InChIKey is FPHNOYLVBWDYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O15S/c24-21(43)15-5-7-16(8-6-15)41-19(28)9-10-20(29)42-18-4-2-1-3-17(18)22(30)37-11-23(12-38-25(31)32,13-39-26(33)34)14-40-27(35)36/h1-8H,9-14H2,(H2,24,43).
What are the key properties of 1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate?
1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate has a molecular weight of 626.51 g/mol, XLogP of 1.38, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate is sourced from PubChem (CID 90323330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).