4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide

C18H19N3O5S — CID 5209734

IUPAC4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide
SMILESCCN(CC)C(=O)c1c([N+](=O)[O-])cc(SCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5S/c1-3-19(4-2)18(22)17-15(20(23)24)10-14(11-16(17)21(25)26)27-12-13-8-6-5-7-9-13/h5-11H,3-4,12H2,1-2H3
InChIKeyYXQMTNPDJPGVES-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.28
Rot. Bonds8

About 4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide

4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide (PubChem CID 5209734) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide.

Molecular Properties

Compound Name4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide
PubChem CID5209734
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide
SMILESCCN(CC)C(=O)c1c([N+](=O)[O-])cc(SCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5S/c1-3-19(4-2)18(22)17-15(20(23)24)10-14(11-16(17)21(25)26)27-12-13-8-6-5-7-9-13/h5-11H,3-4,12H2,1-2H3
InChIKeyYXQMTNPDJPGVES-UHFFFAOYSA-N
XLogP4.28
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide
CID 10693566
4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide
CID 10835328
2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide
CID 10641372
2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide
CID 10500538
4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline
CID 130303137
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide
CID 577524
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide
CID 142891853
2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid
CID 130409085
3-benzylsulfanyl-2-nitrobenzoic acid
CID 115542611
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide?
The IUPAC name of 4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide (CID 5209734) is 4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide.
What is the SMILES notation for 4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide?
The canonical SMILES for 4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide is CCN(CC)C(=O)c1c([N+](=O)[O-])cc(SCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide?
The InChIKey is YXQMTNPDJPGVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-3-19(4-2)18(22)17-15(20(23)24)10-14(11-16(17)21(25)26)27-12-13-8-6-5-7-9-13/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide?
4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide has a molecular weight of 389.43 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide is sourced from PubChem (CID 5209734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).