(5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H25N3O3S — CID 7222361

IUPAC(5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(CCC2=CCCCC2)C(=O)[C@@H]1/C=N/C[C@H]1CCCO1
InChIInChI=1S/C18H25N3O3S/c22-16-15(12-19-11-14-7-4-10-24-14)17(23)21(18(25)20-16)9-8-13-5-2-1-3-6-13/h5,12,14-15H,1-4,6-11H2,(H,20,22,25)/b19-12+/t14-,15-/m1/s1
InChIKeyADLLPWYBGXDVIG-QCSDQTOZSA-N
MW363.48 g/mol
LogP1.99
Rot. Bonds6

About (5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7222361) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is (5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7222361
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name(5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(CCC2=CCCCC2)C(=O)[C@@H]1/C=N/C[C@H]1CCCO1
InChIInChI=1S/C18H25N3O3S/c22-16-15(12-19-11-14-7-4-10-24-14)17(23)21(18(25)20-16)9-8-13-5-2-1-3-6-13/h5,12,14-15H,1-4,6-11H2,(H,20,22,25)/b19-12+/t14-,15-/m1/s1
InChIKeyADLLPWYBGXDVIG-QCSDQTOZSA-N
XLogP1.99
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7222361) is (5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(CCC2=CCCCC2)C(=O)[C@@H]1/C=N/C[C@H]1CCCO1.
What is the InChIKey of (5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ADLLPWYBGXDVIG-QCSDQTOZSA-N. The full InChI is InChI=1S/C18H25N3O3S/c22-16-15(12-19-11-14-7-4-10-24-14)17(23)21(18(25)20-16)9-8-13-5-2-1-3-6-13/h5,12,14-15H,1-4,6-11H2,(H,20,22,25)/b19-12+/t14-,15-/m1/s1.
What are the key properties of (5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 363.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7222361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).