1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one

C8H15N3O2S — CID 141152483

IUPAC1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one
SMILES[H]/N=C1\C(=O)N(CC)C(S)N(CC)C1O
InChIInChI=1S/C8H15N3O2S/c1-3-10-6(12)5(9)7(13)11(4-2)8(10)14/h6,8-9,12,14H,3-4H2,1-2H3/b9-5-
InChIKeyZWNHLQTUNOEVKK-UITAMQMPSA-N
MW217.29 g/mol
LogP-0.28
Rot. Bonds2

About 1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one

1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one (PubChem CID 141152483) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one
PubChem CID141152483
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Name1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one
SMILES[H]/N=C1\C(=O)N(CC)C(S)N(CC)C1O
InChIInChI=1S/C8H15N3O2S/c1-3-10-6(12)5(9)7(13)11(4-2)8(10)14/h6,8-9,12,14H,3-4H2,1-2H3/b9-5-
InChIKeyZWNHLQTUNOEVKK-UITAMQMPSA-N
XLogP-0.28
TPSA67.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one (CID 141152483) is 1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one is [H]/N=C1\C(=O)N(CC)C(S)N(CC)C1O.
What is the InChIKey of 1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one?
The InChIKey is ZWNHLQTUNOEVKK-UITAMQMPSA-N. The full InChI is InChI=1S/C8H15N3O2S/c1-3-10-6(12)5(9)7(13)11(4-2)8(10)14/h6,8-9,12,14H,3-4H2,1-2H3/b9-5-.
What are the key properties of 1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one?
1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one has a molecular weight of 217.29 g/mol, XLogP of -0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-5-imino-2-sulfanyl-1,3-diazinan-4-one is sourced from PubChem (CID 141152483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).