(5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H13N3O2S — CID 7168436

IUPAC(5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)[C@@H](/C=N/C2CC2)C(=O)NC1=S
InChIInChI=1S/C10H13N3O2S/c1-2-13-9(15)7(5-11-6-3-4-6)8(14)12-10(13)16/h5-7H,2-4H2,1H3,(H,12,14,16)/b11-5+/t7-/m0/s1
InChIKeyHULMLWUGUYJCGD-AUEGDVLESA-N
MW239.30 g/mol
LogP0.10
Rot. Bonds3

About (5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7168436) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is (5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7168436
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name(5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)[C@@H](/C=N/C2CC2)C(=O)NC1=S
InChIInChI=1S/C10H13N3O2S/c1-2-13-9(15)7(5-11-6-3-4-6)8(14)12-10(13)16/h5-7H,2-4H2,1H3,(H,12,14,16)/b11-5+/t7-/m0/s1
InChIKeyHULMLWUGUYJCGD-AUEGDVLESA-N
XLogP0.10
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6937492
5-[[(2S)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6937493
5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944525
5-[[(2S)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944526
1-Cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955731
Diethyl-[2-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 6995372
5-[2-(Diethylamino)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6995373
1-Cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012094
5-[2-(Diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7048912
(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056129
(5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056301
5-(Propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7113713

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7168436) is (5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)[C@@H](/C=N/C2CC2)C(=O)NC1=S.
What is the InChIKey of (5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HULMLWUGUYJCGD-AUEGDVLESA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-2-13-9(15)7(5-11-6-3-4-6)8(14)12-10(13)16/h5-7H,2-4H2,1H3,(H,12,14,16)/b11-5+/t7-/m0/s1.
What are the key properties of (5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 239.30 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7168436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).