N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide

C19H29N3O3S2 — CID 76517590

IUPACN-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide
SMILESCCCCCCCCCCSC(=NNC(=O)c1ccc([N+](=O)[O-])cc1)SC
InChIInChI=1S/C19H29N3O3S2/c1-3-4-5-6-7-8-9-10-15-27-19(26-2)21-20-18(23)16-11-13-17(14-12-16)22(24)25/h11-14H,3-10,15H2,1-2H3,(H,20,23)
InChIKeyOAYDJZBORSDENT-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.83
Rot. Bonds12

About N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide

N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide (PubChem CID 76517590) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide
PubChem CID76517590
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC NameN-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide
SMILESCCCCCCCCCCSC(=NNC(=O)c1ccc([N+](=O)[O-])cc1)SC
InChIInChI=1S/C19H29N3O3S2/c1-3-4-5-6-7-8-9-10-15-27-19(26-2)21-20-18(23)16-11-13-17(14-12-16)22(24)25/h11-14H,3-10,15H2,1-2H3,(H,20,23)
InChIKeyOAYDJZBORSDENT-UHFFFAOYSA-N
XLogP5.83
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N-[(Z)-[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide
CID 57343003
S-octyl 4-nitrobenzenecarbothioate
CID 12809680
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
N-(heptylideneamino)-4-nitrobenzamide
CID 4526908
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
4-nitro-N-octadecanoylbenzamide
CID 102032095
4-nitro-N-(pentan-2-ylideneamino)benzamide
CID 5106021
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457

Frequently Asked Questions

What is the IUPAC name of N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide?
The IUPAC name of N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide (CID 76517590) is N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide?
The canonical SMILES for N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide is CCCCCCCCCCSC(=NNC(=O)c1ccc([N+](=O)[O-])cc1)SC.
What is the InChIKey of N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide?
The InChIKey is OAYDJZBORSDENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-3-4-5-6-7-8-9-10-15-27-19(26-2)21-20-18(23)16-11-13-17(14-12-16)22(24)25/h11-14H,3-10,15H2,1-2H3,(H,20,23).
What are the key properties of N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide?
N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide has a molecular weight of 411.59 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 76517590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).