(5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H19N3O2S — CID 7056133

IUPAC(5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)[C@H](/C=N/C2CCCCCC2)C(=O)NC1=S
InChIInChI=1S/C13H19N3O2S/c1-16-12(18)10(11(17)15-13(16)19)8-14-9-6-4-2-3-5-7-9/h8-10H,2-7H2,1H3,(H,15,17,19)/b14-8+/t10-/m1/s1
InChIKeyXQNOVPVDRODWEH-WWNSAXIVSA-N
MW281.38 g/mol
LogP1.27
Rot. Bonds2

About (5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7056133) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is (5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7056133
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name(5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)[C@H](/C=N/C2CCCCCC2)C(=O)NC1=S
InChIInChI=1S/C13H19N3O2S/c1-16-12(18)10(11(17)15-13(16)19)8-14-9-6-4-2-3-5-7-9/h8-10H,2-7H2,1H3,(H,15,17,19)/b14-8+/t10-/m1/s1
InChIKeyXQNOVPVDRODWEH-WWNSAXIVSA-N
XLogP1.27
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.27
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

(5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6983669
(5S)-5-[2-(azepan-1-ium-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997444
(5S)-5-[2-(azepan-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997445
(5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7011072
(5R)-5-[2-(azepan-1-ium-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7011531
(5R)-5-[2-(azepan-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7011532
1-Cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012094
5-(Hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029536
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)-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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7056133) is (5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)[C@H](/C=N/C2CCCCCC2)C(=O)NC1=S.
What is the InChIKey of (5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XQNOVPVDRODWEH-WWNSAXIVSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-16-12(18)10(11(17)15-13(16)19)8-14-9-6-4-2-3-5-7-9/h8-10H,2-7H2,1H3,(H,15,17,19)/b14-8+/t10-/m1/s1.
What are the key properties of (5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 281.38 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7056133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).