4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide

C9H15N3OS2 — CID 63580816

IUPAC4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide
SMILESCC(C)(C)SCc1csc(C(=O)NN)n1
InChIInChI=1S/C9H15N3OS2/c1-9(2,3)15-5-6-4-14-8(11-6)7(13)12-10/h4H,5,10H2,1-3H3,(H,12,13)
InChIKeyYUMMPOPYIYQXHG-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.78
Rot. Bonds3

About 4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide

4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide (PubChem CID 63580816) has the molecular formula C9H15N3OS2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide.

Molecular Properties

Compound Name4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide
PubChem CID63580816
Molecular FormulaC9H15N3OS2
Molecular Weight245.37 g/mol
Exact Mass245.07
IUPAC Name4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide
SMILESCC(C)(C)SCc1csc(C(=O)NN)n1
InChIInChI=1S/C9H15N3OS2/c1-9(2,3)15-5-6-4-14-8(11-6)7(13)12-10/h4H,5,10H2,1-3H3,(H,12,13)
InChIKeyYUMMPOPYIYQXHG-UHFFFAOYSA-N
XLogP1.78
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide?
The IUPAC name of 4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide (CID 63580816) is 4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide.
What is the SMILES notation for 4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide?
The canonical SMILES for 4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide is CC(C)(C)SCc1csc(C(=O)NN)n1.
What is the InChIKey of 4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide?
The InChIKey is YUMMPOPYIYQXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS2/c1-9(2,3)15-5-6-4-14-8(11-6)7(13)12-10/h4H,5,10H2,1-3H3,(H,12,13).
What are the key properties of 4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide?
4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide has a molecular weight of 245.37 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide is sourced from PubChem (CID 63580816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).