N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide

C15H17N5O4S — CID 50940737

IUPACN'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide
SMILESCc1nnsc1C(=O)NN(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C15H17N5O4S/c1-9-12(25-18-16-9)13(21)17-19(15(2,3)4)14(22)10-5-7-11(8-6-10)20(23)24/h5-8H,1-4H3,(H,17,21)
InChIKeyJRENSDYJIRYHCU-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.34
Rot. Bonds3

About N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide

N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide (PubChem CID 50940737) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide
PubChem CID50940737
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC NameN'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide
SMILESCc1nnsc1C(=O)NN(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C15H17N5O4S/c1-9-12(25-18-16-9)13(21)17-19(15(2,3)4)14(22)10-5-7-11(8-6-10)20(23)24/h5-8H,1-4H3,(H,17,21)
InChIKeyJRENSDYJIRYHCU-UHFFFAOYSA-N
XLogP2.34
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide?
The IUPAC name of N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide (CID 50940737) is N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide?
The canonical SMILES for N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide is Cc1nnsc1C(=O)NN(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C.
What is the InChIKey of N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide?
The InChIKey is JRENSDYJIRYHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4S/c1-9-12(25-18-16-9)13(21)17-19(15(2,3)4)14(22)10-5-7-11(8-6-10)20(23)24/h5-8H,1-4H3,(H,17,21).
What are the key properties of N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide?
N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide has a molecular weight of 363.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-4-methyl-N'-(4-nitrobenzoyl)thiadiazole-5-carbohydrazide is sourced from PubChem (CID 50940737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).