(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate

C22H22N4O11S — CID 144534553

IUPAC(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
SMILESNC(=S)c1ccc(OC(=O)c2ccc(NC(=O)CCCO[N+](=O)[O-])cc2OC(=O)CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C22H22N4O11S/c23-21(38)14-5-8-16(9-6-14)36-22(29)17-10-7-15(24-19(27)3-1-11-34-25(30)31)13-18(17)37-20(28)4-2-12-35-26(32)33/h5-10,13H,1-4,11-12H2,(H2,23,38)(H,24,27)
InChIKeyBRDOKPLSLSBLHF-UHFFFAOYSA-N
MW550.50 g/mol
LogP2.36
Rot. Bonds15

About (4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate

(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate (PubChem CID 144534553) has the molecular formula C22H22N4O11S and a molecular weight of 550.50 g/mol. Its IUPAC name is (4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate.

Molecular Properties

Compound Name(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
PubChem CID144534553
Molecular FormulaC22H22N4O11S
Molecular Weight550.50 g/mol
Exact Mass550.10
IUPAC Name(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
SMILESNC(=S)c1ccc(OC(=O)c2ccc(NC(=O)CCCO[N+](=O)[O-])cc2OC(=O)CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C22H22N4O11S/c23-21(38)14-5-8-16(9-6-14)36-22(29)17-10-7-15(24-19(27)3-1-11-34-25(30)31)13-18(17)37-20(28)4-2-12-35-26(32)33/h5-10,13H,1-4,11-12H2,(H2,23,38)(H,24,27)
InChIKeyBRDOKPLSLSBLHF-UHFFFAOYSA-N
XLogP2.36
TPSA212.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-4-(pentanoylamino)benzoate
CID 90323546
(4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate
CID 90323403
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate
CID 158156431
(4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate
CID 90323436
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323304
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
CID 127053234
1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate
CID 90323330
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
[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
(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-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323404
(4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate
CID 153234236

Frequently Asked Questions

What is the IUPAC name of (4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate?
The IUPAC name of (4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate (CID 144534553) is (4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate.
What is the SMILES notation for (4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate?
The canonical SMILES for (4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate is NC(=S)c1ccc(OC(=O)c2ccc(NC(=O)CCCO[N+](=O)[O-])cc2OC(=O)CCCO[N+](=O)[O-])cc1.
What is the InChIKey of (4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate?
The InChIKey is BRDOKPLSLSBLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O11S/c23-21(38)14-5-8-16(9-6-14)36-22(29)17-10-7-15(24-19(27)3-1-11-34-25(30)31)13-18(17)37-20(28)4-2-12-35-26(32)33/h5-10,13H,1-4,11-12H2,(H2,23,38)(H,24,27).
What are the key properties of (4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate?
(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate has a molecular weight of 550.50 g/mol, XLogP of 2.36, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 144534553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).