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

C14H19N3O2S — CID 7056301

IUPAC(5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CCCCC2)C(=O)[C@@H]1/C=N/C1CC1
InChIInChI=1S/C14H19N3O2S/c18-12-11(8-15-9-6-7-9)13(19)17(14(20)16-12)10-4-2-1-3-5-10/h8-11H,1-7H2,(H,16,18,20)/b15-8+/t11-/m1/s1
InChIKeyYOBDDBSURGNXJU-OXFWXOROSA-N
MW293.39 g/mol
LogP1.41
Rot. Bonds3

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

(5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7056301) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is (5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7056301
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name(5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CCCCC2)C(=O)[C@@H]1/C=N/C1CC1
InChIInChI=1S/C14H19N3O2S/c18-12-11(8-15-9-6-7-9)13(19)17(14(20)16-12)10-4-2-1-3-5-10/h8-11H,1-7H2,(H,16,18,20)/b15-8+/t11-/m1/s1
InChIKeyYOBDDBSURGNXJU-OXFWXOROSA-N
XLogP1.41
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.41
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-Cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955731
(5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6983669
(5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7011072
1-Cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012094
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
(5S)-5-(cyclopropyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7168436
(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
1-Cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368012

Frequently Asked Questions

What is the IUPAC name of (5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7056301) is (5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(C2CCCCC2)C(=O)[C@@H]1/C=N/C1CC1.
What is the InChIKey of (5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YOBDDBSURGNXJU-OXFWXOROSA-N. The full InChI is InChI=1S/C14H19N3O2S/c18-12-11(8-15-9-6-7-9)13(19)17(14(20)16-12)10-4-2-1-3-5-10/h8-11H,1-7H2,(H,16,18,20)/b15-8+/t11-/m1/s1.
What are the key properties of (5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 293.39 g/mol, XLogP of 1.41, 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-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7056301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).