(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate

C24H26N2O8S — CID 158156431

IUPAC(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate
SMILESCCCCC(=O)Cc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C24H26N2O8S/c1-2-3-5-18(27)14-16-7-12-21(34-22(28)6-4-13-32-26(30)31)20(15-16)24(29)33-19-10-8-17(9-11-19)23(25)35/h7-12,15H,2-6,13-14H2,1H3,(H2,25,35)
InChIKeyAEFUHDMEWBUGOK-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.74
Rot. Bonds14

About (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate

(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate (PubChem CID 158156431) has the molecular formula C24H26N2O8S and a molecular weight of 502.55 g/mol. Its IUPAC name is (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate.

Molecular Properties

Compound Name(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate
PubChem CID158156431
Molecular FormulaC24H26N2O8S
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Name(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate
SMILESCCCCC(=O)Cc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C24H26N2O8S/c1-2-3-5-18(27)14-16-7-12-21(34-22(28)6-4-13-32-26(30)31)20(15-16)24(29)33-19-10-8-17(9-11-19)23(25)35/h7-12,15H,2-6,13-14H2,1H3,(H2,25,35)
InChIKeyAEFUHDMEWBUGOK-UHFFFAOYSA-N
XLogP3.74
TPSA148.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553
(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate
CID 161481348
[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-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate
CID 122190296
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323488
[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
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323404
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527

Frequently Asked Questions

What is the IUPAC name of (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate?
The IUPAC name of (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate (CID 158156431) is (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate.
What is the SMILES notation for (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate?
The canonical SMILES for (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate is CCCCC(=O)Cc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(C(N)=S)cc2)c1.
What is the InChIKey of (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate?
The InChIKey is AEFUHDMEWBUGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O8S/c1-2-3-5-18(27)14-16-7-12-21(34-22(28)6-4-13-32-26(30)31)20(15-16)24(29)33-19-10-8-17(9-11-19)23(25)35/h7-12,15H,2-6,13-14H2,1H3,(H2,25,35).
What are the key properties of (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate?
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate has a molecular weight of 502.55 g/mol, XLogP of 3.74, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate is sourced from PubChem (CID 158156431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).