(5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H19N3O3S — CID 7461584

IUPAC(5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@H](C)N1C(=O)[C@H](/C=N/CCCO)C(=O)NC1=S
InChIInChI=1S/C12H19N3O3S/c1-3-8(2)15-11(18)9(7-13-5-4-6-16)10(17)14-12(15)19/h7-9,16H,3-6H2,1-2H3,(H,14,17,19)/b13-7+/t8-,9+/m0/s1
InChIKeyFQNDODUSRYPDPA-IWLYLNEASA-N
MW285.37 g/mol
LogP0.10
Rot. Bonds6

About (5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461584) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is (5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461584
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name(5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@H](C)N1C(=O)[C@H](/C=N/CCCO)C(=O)NC1=S
InChIInChI=1S/C12H19N3O3S/c1-3-8(2)15-11(18)9(7-13-5-4-6-16)10(17)14-12(15)19/h7-9,16H,3-6H2,1-2H3,(H,14,17,19)/b13-7+/t8-,9+/m0/s1
InChIKeyFQNDODUSRYPDPA-IWLYLNEASA-N
XLogP0.10
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(3-Hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7033513
(5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7168436
(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367087
(5S)-1-[(2R)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461583
(5S)-1-[(2R)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461710
(5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461711
2-[[(5S)-1-[(2R)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 7461753
(5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461754
2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 7461755
(5S)-1-[(2S)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461756
(5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461797
(5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461831

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461584) is (5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@H](C)N1C(=O)[C@H](/C=N/CCCO)C(=O)NC1=S.
What is the InChIKey of (5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FQNDODUSRYPDPA-IWLYLNEASA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-8(2)15-11(18)9(7-13-5-4-6-16)10(17)14-12(15)19/h7-9,16H,3-6H2,1-2H3,(H,14,17,19)/b13-7+/t8-,9+/m0/s1.
What are the key properties of (5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 285.37 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2S)-butan-2-yl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).