3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one

C10H18N2OS — CID 15783486

IUPAC3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one
SMILESCCCCCC1SC(=O)N(C)N=C1C
InChIInChI=1S/C10H18N2OS/c1-4-5-6-7-9-8(2)11-12(3)10(13)14-9/h9H,4-7H2,1-3H3
InChIKeyBRNDDKHFCUIOPM-UHFFFAOYSA-N
MW214.33 g/mol
LogP3.11
Rot. Bonds4

About 3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one

3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one (PubChem CID 15783486) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one
PubChem CID15783486
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one
SMILESCCCCCC1SC(=O)N(C)N=C1C
InChIInChI=1S/C10H18N2OS/c1-4-5-6-7-9-8(2)11-12(3)10(13)14-9/h9H,4-7H2,1-3H3
InChIKeyBRNDDKHFCUIOPM-UHFFFAOYSA-N
XLogP3.11
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one (CID 15783486) is 3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one is CCCCCC1SC(=O)N(C)N=C1C.
What is the InChIKey of 3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one?
The InChIKey is BRNDDKHFCUIOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-4-5-6-7-9-8(2)11-12(3)10(13)14-9/h9H,4-7H2,1-3H3.
What are the key properties of 3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one?
3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one has a molecular weight of 214.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6-pentyl-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 15783486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).