[4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate

C15H12N4O5S2 — CID 164565503

IUPAC[4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
SMILESCSSc1ccc(COC(=O)Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C15H12N4O5S2/c1-25-26-10-4-2-9(3-5-10)8-23-15(20)16-11-6-7-12(19(21)22)14-13(11)17-24-18-14/h2-7H,8H2,1H3,(H,16,20)
InChIKeyJHBGADHLIGCINE-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.25
Rot. Bonds6

About [4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate

[4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate (PubChem CID 164565503) has the molecular formula C15H12N4O5S2 and a molecular weight of 392.42 g/mol. Its IUPAC name is [4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate.

Molecular Properties

Compound Name[4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
PubChem CID164565503
Molecular FormulaC15H12N4O5S2
Molecular Weight392.42 g/mol
Exact Mass392.02
IUPAC Name[4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
SMILESCSSc1ccc(COC(=O)Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C15H12N4O5S2/c1-25-26-10-4-2-9(3-5-10)8-23-15(20)16-11-6-7-12(19(21)22)14-13(11)17-24-18-14/h2-7H,8H2,1H3,(H,16,20)
InChIKeyJHBGADHLIGCINE-UHFFFAOYSA-N
XLogP4.25
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 118724284
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate
CID 102527668
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol
CID 115681085
N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 60965591
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate
CID 21150662
N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115899394

Frequently Asked Questions

What is the IUPAC name of [4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate?
The IUPAC name of [4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate (CID 164565503) is [4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate.
What is the SMILES notation for [4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate?
The canonical SMILES for [4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate is CSSc1ccc(COC(=O)Nc2ccc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of [4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate?
The InChIKey is JHBGADHLIGCINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S2/c1-25-26-10-4-2-9(3-5-10)8-23-15(20)16-11-6-7-12(19(21)22)14-13(11)17-24-18-14/h2-7H,8H2,1H3,(H,16,20).
What are the key properties of [4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate?
[4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate has a molecular weight of 392.42 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate is sourced from PubChem (CID 164565503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).