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

C11H21N3OS — CID 170909328

IUPAC3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1\SCN(CCCCCC)C(=O)N1CC
InChIInChI=1S/C11H21N3OS/c1-3-5-6-7-8-13-9-16-10(12)14(4-2)11(13)15/h12H,3-9H2,1-2H3/b12-10-
InChIKeyWONHRXLFZRNEQO-BENRWUELSA-N
MW243.38 g/mol
LogP2.95
Rot. Bonds6

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

3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one (PubChem CID 170909328) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one
PubChem CID170909328
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1\SCN(CCCCCC)C(=O)N1CC
InChIInChI=1S/C11H21N3OS/c1-3-5-6-7-8-13-9-16-10(12)14(4-2)11(13)15/h12H,3-9H2,1-2H3/b12-10-
InChIKeyWONHRXLFZRNEQO-BENRWUELSA-N
XLogP2.95
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.95
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 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one?
The IUPAC name of 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one (CID 170909328) is 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one is [H]/N=C1\SCN(CCCCCC)C(=O)N1CC.
What is the InChIKey of 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one?
The InChIKey is WONHRXLFZRNEQO-BENRWUELSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-3-5-6-7-8-13-9-16-10(12)14(4-2)11(13)15/h12H,3-9H2,1-2H3/b12-10-.
What are the key properties of 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one?
3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one has a molecular weight of 243.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 170909328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).