3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide

C17H19BrN2O2S — CID 67899302

IUPAC3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide
SMILESCc1cccc(C(=O)NN(C(=O)c2sccc2Br)C(C)(C)C)c1
InChIInChI=1S/C17H19BrN2O2S/c1-11-6-5-7-12(10-11)15(21)19-20(17(2,3)4)16(22)14-13(18)8-9-23-14/h5-10H,1-4H3,(H,19,21)
InChIKeyIZHFSTALPVDKSR-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.40
Rot. Bonds2

About 3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide

3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide (PubChem CID 67899302) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is 3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide
PubChem CID67899302
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide
SMILESCc1cccc(C(=O)NN(C(=O)c2sccc2Br)C(C)(C)C)c1
InChIInChI=1S/C17H19BrN2O2S/c1-11-6-5-7-12(10-11)15(21)19-20(17(2,3)4)16(22)14-13(18)8-9-23-14/h5-10H,1-4H3,(H,19,21)
InChIKeyIZHFSTALPVDKSR-UHFFFAOYSA-N
XLogP4.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-3,5-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 70428537
N'-tert-butyl-N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 23164401
N-tert-butyl-N'-(4-tert-butylbenzoyl)-3-methylbenzohydrazide
CID 70427413
N'-tert-butyl-3-methyl-N'-octanoylbenzohydrazide
CID 67921776
N-tert-butyl-3-methyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 70427497
(1E)-N'-tert-butyl-N'-(3-methylbenzoyl)cyclooctene-1-carbohydrazide
CID 88511224
N-tert-butyl-N'-(3-fluorobenzoyl)-4-methylthiadiazole-5-carbohydrazide
CID 44608867
N'-benzoyl-2-bromo-N-tert-butylbenzohydrazide
CID 14626566
N-tert-butyl-3-methyl-N'-(4-prop-2-enoxybenzoyl)benzohydrazide
CID 70427476
N-tert-butyl-N'-(4-methylbenzoyl)thiophene-2-carbohydrazide
CID 23200654
N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide
CID 15452007
N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide
CID 67921840

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide?
The IUPAC name of 3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide (CID 67899302) is 3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide.
What is the SMILES notation for 3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide?
The canonical SMILES for 3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide is Cc1cccc(C(=O)NN(C(=O)c2sccc2Br)C(C)(C)C)c1.
What is the InChIKey of 3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide?
The InChIKey is IZHFSTALPVDKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c1-11-6-5-7-12(10-11)15(21)19-20(17(2,3)4)16(22)14-13(18)8-9-23-14/h5-10H,1-4H3,(H,19,21).
What are the key properties of 3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide?
3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide has a molecular weight of 395.32 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide is sourced from PubChem (CID 67899302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).