3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one

C8H15N3OS — CID 170909340

IUPAC3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1\SCN(C(C)C)C(=O)N1CC
InChIInChI=1S/C8H15N3OS/c1-4-10-7(9)13-5-11(6(2)3)8(10)12/h6,9H,4-5H2,1-3H3/b9-7-
InChIKeyCLBHVCWHTSQQLM-CLFYSBASSA-N
MW201.29 g/mol
LogP1.78
Rot. Bonds2

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

3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one (PubChem CID 170909340) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one
PubChem CID170909340
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1\SCN(C(C)C)C(=O)N1CC
InChIInChI=1S/C8H15N3OS/c1-4-10-7(9)13-5-11(6(2)3)8(10)12/h6,9H,4-5H2,1-3H3/b9-7-
InChIKeyCLBHVCWHTSQQLM-CLFYSBASSA-N
XLogP1.78
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one?
The IUPAC name of 3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one (CID 170909340) is 3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one is [H]/N=C1\SCN(C(C)C)C(=O)N1CC.
What is the InChIKey of 3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one?
The InChIKey is CLBHVCWHTSQQLM-CLFYSBASSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-4-10-7(9)13-5-11(6(2)3)8(10)12/h6,9H,4-5H2,1-3H3/b9-7-.
What are the key properties of 3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one?
3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one has a molecular weight of 201.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 170909340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).