(5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H23N3O2S — CID 7597436

IUPAC(5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1C(=O)[C@@H](/C=N/CC2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C15H23N3O2S/c1-2-8-18-14(20)12(13(19)17-15(18)21)10-16-9-11-6-4-3-5-7-11/h10-12H,2-9H2,1H3,(H,17,19,21)/b16-10+/t12-/m0/s1
InChIKeyRKNBAFMFDAJIHH-SEJMYLSOSA-N
MW309.44 g/mol
LogP1.91
Rot. Bonds5

About (5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7597436) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7597436
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1C(=O)[C@@H](/C=N/CC2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C15H23N3O2S/c1-2-8-18-14(20)12(13(19)17-15(18)21)10-16-9-11-6-4-3-5-7-11/h10-12H,2-9H2,1H3,(H,17,19,21)/b16-10+/t12-/m0/s1
InChIKeyRKNBAFMFDAJIHH-SEJMYLSOSA-N
XLogP1.91
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Related Compounds

1-(2-Cyclohexylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 156136642
(5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6983669
(5S)-1-ethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997544
1-Cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012094
5-(4-Methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029544
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
(5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056301
(5S)-5-(cyclopentyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7222410
2-[(1-Cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium
CID 7368011

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7597436) is (5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1C(=O)[C@@H](/C=N/CC2CCCCC2)C(=O)NC1=S.
What is the InChIKey of (5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RKNBAFMFDAJIHH-SEJMYLSOSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-2-8-18-14(20)12(13(19)17-15(18)21)10-16-9-11-6-4-3-5-7-11/h10-12H,2-9H2,1H3,(H,17,19,21)/b16-10+/t12-/m0/s1.
What are the key properties of (5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 309.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7597436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).