N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide

C11H10BrN5O3S — CID 80619255

IUPACN-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCNc1nnc(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H10BrN5O3S/c1-2-13-11-16-15-10(21-11)9(18)14-6-3-4-7(12)8(5-6)17(19)20/h3-5H,2H2,1H3,(H,13,16)(H,14,18)
InChIKeyKRNZAZKKIRENMZ-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.89
Rot. Bonds5

About N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide

N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80619255) has the molecular formula C11H10BrN5O3S and a molecular weight of 372.20 g/mol. Its IUPAC name is N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80619255
Molecular FormulaC11H10BrN5O3S
Molecular Weight372.20 g/mol
Exact Mass370.97
IUPAC NameN-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCNc1nnc(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H10BrN5O3S/c1-2-13-11-16-15-10(21-11)9(18)14-6-3-4-7(12)8(5-6)17(19)20/h3-5H,2H2,1H3,(H,13,16)(H,14,18)
InChIKeyKRNZAZKKIRENMZ-UHFFFAOYSA-N
XLogP2.89
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,5-difluorophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616145
N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616644
N-(4-bromo-3-nitrophenyl)-2-methyl-2-(methylamino)propanamide
CID 79768002
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625004
6-amino-N-(4-bromo-3-nitrophenyl)pyridazine-3-carboxamide
CID 79767632
N-(4-bromo-3-nitrophenyl)-5-(methylamino)pyridine-2-carboxamide
CID 104641755
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
N-(4-bromo-3-nitrophenyl)-2-ethoxyacetamide
CID 79767714
N-(5-bromo-2-chlorophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80617307
N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 75440008
N-(4-bromo-2-fluorophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618436

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide (CID 80619255) is N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide is CCNc1nnc(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KRNZAZKKIRENMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O3S/c1-2-13-11-16-15-10(21-11)9(18)14-6-3-4-7(12)8(5-6)17(19)20/h3-5H,2H2,1H3,(H,13,16)(H,14,18).
What are the key properties of N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 372.20 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-nitrophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80619255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).