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

C11H22ClN3OS — CID 170909327

IUPAC3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride
SMILESCl.[H]/N=C1\SCN(CCCCCC)C(=O)N1CC
InChIInChI=1S/C11H21N3OS.ClH/c1-3-5-6-7-8-13-9-16-10(12)14(4-2)11(13)15;/h12H,3-9H2,1-2H3;1H/b12-10-;
InChIKeyTZTISTRSCKFHMY-BBJSDXRSSA-N
MW279.84 g/mol
LogP3.37
Rot. Bonds6

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

3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride (PubChem CID 170909327) has the molecular formula C11H22ClN3OS and a molecular weight of 279.84 g/mol. Its IUPAC name is 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride.

Molecular Properties

Compound Name3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride
PubChem CID170909327
Molecular FormulaC11H22ClN3OS
Molecular Weight279.84 g/mol
Exact Mass279.12
IUPAC Name3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride
SMILESCl.[H]/N=C1\SCN(CCCCCC)C(=O)N1CC
InChIInChI=1S/C11H21N3OS.ClH/c1-3-5-6-7-8-13-9-16-10(12)14(4-2)11(13)15;/h12H,3-9H2,1-2H3;1H/b12-10-;
InChIKeyTZTISTRSCKFHMY-BBJSDXRSSA-N
XLogP3.37
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.84
LogP ≤ 53.37
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;hydrochloride?
The IUPAC name of 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride (CID 170909327) is 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride.
What is the SMILES notation for 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride?
The canonical SMILES for 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is TZTISTRSCKFHMY-BBJSDXRSSA-N. The full InChI is InChI=1S/C11H21N3OS.ClH/c1-3-5-6-7-8-13-9-16-10(12)14(4-2)11(13)15;/h12H,3-9H2,1-2H3;1H/b12-10-;.
What are the key properties of 3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride?
3-ethyl-5-hexyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride has a molecular weight of 279.84 g/mol, XLogP of 3.37, 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;hydrochloride is sourced from PubChem (CID 170909327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).