(5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H23N3O2S — CID 6983669

IUPAC(5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CCCCC2)C(=O)[C@@H]1/C=N/C1CCCC1
InChIInChI=1S/C16H23N3O2S/c20-14-13(10-17-11-6-4-5-7-11)15(21)19(16(22)18-14)12-8-2-1-3-9-12/h10-13H,1-9H2,(H,18,20,22)/b17-10+/t13-/m1/s1
InChIKeyBNXOSEWFBATQCF-VGSSETLESA-N
MW321.45 g/mol
LogP2.19
Rot. Bonds3

About (5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6983669) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6983669
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CCCCC2)C(=O)[C@@H]1/C=N/C1CCCC1
InChIInChI=1S/C16H23N3O2S/c20-14-13(10-17-11-6-4-5-7-11)15(21)19(16(22)18-14)12-8-2-1-3-9-12/h10-13H,1-9H2,(H,18,20,22)/b17-10+/t13-/m1/s1
InChIKeyBNXOSEWFBATQCF-VGSSETLESA-N
XLogP2.19
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of (5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6983669) is (5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(C2CCCCC2)C(=O)[C@@H]1/C=N/C1CCCC1.
What is the InChIKey of (5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BNXOSEWFBATQCF-VGSSETLESA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-14-13(10-17-11-6-4-5-7-11)15(21)19(16(22)18-14)12-8-2-1-3-9-12/h10-13H,1-9H2,(H,18,20,22)/b17-10+/t13-/m1/s1.
What are the key properties of (5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 321.45 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6983669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).