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

C11H13N3O2S — CID 6955731

IUPAC1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CC2)C(=O)C1/C=N/C1CC1
InChIInChI=1S/C11H13N3O2S/c15-9-8(5-12-6-1-2-6)10(16)14(7-3-4-7)11(17)13-9/h5-8H,1-4H2,(H,13,15,17)/b12-5+
InChIKeyBYVVBLKAZICDMS-LFYBBSHMSA-N
MW251.31 g/mol
LogP0.24
Rot. Bonds3

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

1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6955731) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6955731
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CC2)C(=O)C1/C=N/C1CC1
InChIInChI=1S/C11H13N3O2S/c15-9-8(5-12-6-1-2-6)10(16)14(7-3-4-7)11(17)13-9/h5-8H,1-4H2,(H,13,15,17)/b12-5+
InChIKeyBYVVBLKAZICDMS-LFYBBSHMSA-N
XLogP0.24
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.24
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]-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
(5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056301
(5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7168436
3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367086
(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367087
(5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368059
2-[(1-Cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 7461067
1-Cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461068
1-Cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461161
(5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461547
(5S)-1-cyclopropyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461548

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6955731) is 1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(C2CC2)C(=O)C1/C=N/C1CC1.
What is the InChIKey of 1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BYVVBLKAZICDMS-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H13N3O2S/c15-9-8(5-12-6-1-2-6)10(16)14(7-3-4-7)11(17)13-9/h5-8H,1-4H2,(H,13,15,17)/b12-5+.
What are the key properties of 1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 251.31 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6955731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).