4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one

C12H19N3OS2 — CID 136803566

IUPAC4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)(C)C1CCS/C(=N\Cc2csc(=O)[nH]2)N1
InChIInChI=1S/C12H19N3OS2/c1-12(2,3)9-4-5-17-10(15-9)13-6-8-7-18-11(16)14-8/h7,9H,4-6H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyBQXMVVRKIZTAQA-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.43
Rot. Bonds2

About 4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 136803566) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID136803566
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)(C)C1CCS/C(=N\Cc2csc(=O)[nH]2)N1
InChIInChI=1S/C12H19N3OS2/c1-12(2,3)9-4-5-17-10(15-9)13-6-8-7-18-11(16)14-8/h7,9H,4-6H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyBQXMVVRKIZTAQA-UHFFFAOYSA-N
XLogP2.43
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one (CID 136803566) is 4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one is CC(C)(C)C1CCS/C(=N\Cc2csc(=O)[nH]2)N1.
What is the InChIKey of 4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is BQXMVVRKIZTAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-12(2,3)9-4-5-17-10(15-9)13-6-8-7-18-11(16)14-8/h7,9H,4-6H2,1-3H3,(H,13,15)(H,14,16).
What are the key properties of 4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 285.44 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 136803566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).