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

C15H23N3O2S — CID 7012094

IUPAC1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)C/N=C/C1C(=O)NC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C15H23N3O2S/c1-10(2)8-16-9-12-13(19)17-15(21)18(14(12)20)11-6-4-3-5-7-11/h9-12H,3-8H2,1-2H3,(H,17,19,21)/b16-9+
InChIKeyPUMKHICIMWYKPE-CXUHLZMHSA-N
MW309.44 g/mol
LogP1.91
Rot. Bonds4

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

1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7012094) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7012094
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)C/N=C/C1C(=O)NC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C15H23N3O2S/c1-10(2)8-16-9-12-13(19)17-15(21)18(14(12)20)11-6-4-3-5-7-11/h9-12H,3-8H2,1-2H3,(H,17,19,21)/b16-9+
InChIKeyPUMKHICIMWYKPE-CXUHLZMHSA-N
XLogP1.91
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.91
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'}

Analyze 1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Cyclohexyl-5-methyl-6-sulfanylidene-1,3-diazinane-2,4-dione
CID 87802659
(5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6983669
(5S)-5-[2-(azepan-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997445
(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997543
(5S)-1-ethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997544
(5R)-5-[2-(azepan-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7011532
5-(Hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029532
5-(Hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029536
2-[(1-Cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 7048892
1-Cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7048893
(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056129
(5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056133

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7012094) is 1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)C/N=C/C1C(=O)NC(=S)N(C2CCCCC2)C1=O.
What is the InChIKey of 1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PUMKHICIMWYKPE-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10(2)8-16-9-12-13(19)17-15(21)18(14(12)20)11-6-4-3-5-7-11/h9-12H,3-8H2,1-2H3,(H,17,19,21)/b16-9+.
What are the key properties of 1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 309.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7012094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).