5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one

C10H19N3OS — CID 170909338

IUPAC5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1\SCN(CCCCCC)C(=O)N1C
InChIInChI=1S/C10H19N3OS/c1-3-4-5-6-7-13-8-15-9(11)12(2)10(13)14/h11H,3-8H2,1-2H3/b11-9-
InChIKeyPDGNPHQFWFTPMF-LUAWRHEFSA-N
MW229.35 g/mol
LogP2.56
Rot. Bonds5

About 5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one

5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one (PubChem CID 170909338) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one
PubChem CID170909338
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1\SCN(CCCCCC)C(=O)N1C
InChIInChI=1S/C10H19N3OS/c1-3-4-5-6-7-13-8-15-9(11)12(2)10(13)14/h11H,3-8H2,1-2H3/b11-9-
InChIKeyPDGNPHQFWFTPMF-LUAWRHEFSA-N
XLogP2.56
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one?
The IUPAC name of 5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one (CID 170909338) is 5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one is [H]/N=C1\SCN(CCCCCC)C(=O)N1C.
What is the InChIKey of 5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one?
The InChIKey is PDGNPHQFWFTPMF-LUAWRHEFSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-3-4-5-6-7-13-8-15-9(11)12(2)10(13)14/h11H,3-8H2,1-2H3/b11-9-.
What are the key properties of 5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one?
5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one has a molecular weight of 229.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 170909338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).