N-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide

C15H17N5O4S — CID 50940747

IUPACN-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide
SMILESCc1nnsc1C(=O)N(NC(=O)c1cccc([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C15H17N5O4S/c1-9-12(25-18-16-9)14(22)19(15(2,3)4)17-13(21)10-6-5-7-11(8-10)20(23)24/h5-8H,1-4H3,(H,17,21)
InChIKeyNRXNTFXOFBCMFD-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.34
Rot. Bonds3

About N-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide

N-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide (PubChem CID 50940747) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide
PubChem CID50940747
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC NameN-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide
SMILESCc1nnsc1C(=O)N(NC(=O)c1cccc([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C15H17N5O4S/c1-9-12(25-18-16-9)14(22)19(15(2,3)4)17-13(21)10-6-5-7-11(8-10)20(23)24/h5-8H,1-4H3,(H,17,21)
InChIKeyNRXNTFXOFBCMFD-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'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide?
The IUPAC name of N-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide (CID 50940747) is N-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide.
What is the SMILES notation for N-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide?
The canonical SMILES for N-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide is Cc1nnsc1C(=O)N(NC(=O)c1cccc([N+](=O)[O-])c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide?
The InChIKey is NRXNTFXOFBCMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4S/c1-9-12(25-18-16-9)14(22)19(15(2,3)4)17-13(21)10-6-5-7-11(8-10)20(23)24/h5-8H,1-4H3,(H,17,21).
What are the key properties of N-tert-butyl-4-methyl-N'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide?
N-tert-butyl-4-methyl-N'-(3-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'-(3-nitrobenzoyl)thiadiazole-5-carbohydrazide is sourced from PubChem (CID 50940747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).