4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide

C16H15BrN4O3S — CID 18927369

IUPAC4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
SMILESCCc1cc(Sc2ccc(Br)cc2)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C16H15BrN4O3S/c1-2-9-7-14(25-11-5-3-10(17)4-6-11)13(21(23)24)8-12(9)15(22)20-16(18)19/h3-8H,2H2,1H3,(H4,18,19,20,22)
InChIKeyKZAOCGGUAJOUQN-UHFFFAOYSA-N
MW423.29 g/mol
LogP3.48
Rot. Bonds5

About 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide

4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide (PubChem CID 18927369) has the molecular formula C16H15BrN4O3S and a molecular weight of 423.29 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
PubChem CID18927369
Molecular FormulaC16H15BrN4O3S
Molecular Weight423.29 g/mol
Exact Mass422.00
IUPAC Name4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
SMILESCCc1cc(Sc2ccc(Br)cc2)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C16H15BrN4O3S/c1-2-9-7-14(25-11-5-3-10(17)4-6-11)13(21(23)24)8-12(9)15(22)20-16(18)19/h3-8H,2H2,1H3,(H4,18,19,20,22)
InChIKeyKZAOCGGUAJOUQN-UHFFFAOYSA-N
XLogP3.48
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927332
N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide
CID 18927432
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 18927353
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride
CID 160573997
4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927230
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylidenehydrazine
CID 168531272
N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
CID 157077664
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide
CID 21467692
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927162

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide (CID 18927369) is 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide is CCc1cc(Sc2ccc(Br)cc2)c([N+](=O)[O-])cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide?
The InChIKey is KZAOCGGUAJOUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3S/c1-2-9-7-14(25-11-5-3-10(17)4-6-11)13(21(23)24)8-12(9)15(22)20-16(18)19/h3-8H,2H2,1H3,(H4,18,19,20,22).
What are the key properties of 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide?
4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide has a molecular weight of 423.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide is sourced from PubChem (CID 18927369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).