(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate

C21H19N3O11S — CID 161481348

IUPAC(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate
SMILESCC(=O)Cc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C21H19N3O11S/c1-12(25)8-13-2-7-18(34-19(26)10-16(35-24(30)31)11-32-23(28)29)17(9-13)21(27)33-15-5-3-14(4-6-15)20(22)36/h2-7,9,16H,8,10-11H2,1H3,(H2,22,36)
InChIKeyGYFWJMGEZKFNIB-UHFFFAOYSA-N
MW521.46 g/mol
LogP1.75
Rot. Bonds13

About (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate

(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate (PubChem CID 161481348) has the molecular formula C21H19N3O11S and a molecular weight of 521.46 g/mol. Its IUPAC name is (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate.

Molecular Properties

Compound Name(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate
PubChem CID161481348
Molecular FormulaC21H19N3O11S
Molecular Weight521.46 g/mol
Exact Mass521.07
IUPAC Name(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate
SMILESCC(=O)Cc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C21H19N3O11S/c1-12(25)8-13-2-7-18(34-19(26)10-16(35-24(30)31)11-32-23(28)29)17(9-13)21(27)33-15-5-3-14(4-6-15)20(22)36/h2-7,9,16H,8,10-11H2,1H3,(H2,22,36)
InChIKeyGYFWJMGEZKFNIB-UHFFFAOYSA-N
XLogP1.75
TPSA200.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate
CID 158156431
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate
CID 158992935
(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate
CID 123971968
[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate
CID 160862179
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323350
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323399
[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 140648945
[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate
CID 158325767
(4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine
CID 158273100
[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 4-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
CID 160562512
2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate
CID 144534571
(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553

Frequently Asked Questions

What is the IUPAC name of (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate?
The IUPAC name of (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate (CID 161481348) is (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate.
What is the SMILES notation for (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate?
The canonical SMILES for (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate is CC(=O)Cc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(C(N)=S)cc2)c1.
What is the InChIKey of (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate?
The InChIKey is GYFWJMGEZKFNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O11S/c1-12(25)8-13-2-7-18(34-19(26)10-16(35-24(30)31)11-32-23(28)29)17(9-13)21(27)33-15-5-3-14(4-6-15)20(22)36/h2-7,9,16H,8,10-11H2,1H3,(H2,22,36).
What are the key properties of (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate?
(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate has a molecular weight of 521.46 g/mol, XLogP of 1.75, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate is sourced from PubChem (CID 161481348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).