1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H28N4O2S — CID 7048893

IUPAC1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)CC/N=C/C1C(=O)NC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H28N4O2S/c1-3-20(4-2)11-10-18-12-14-15(22)19-17(24)21(16(14)23)13-8-6-5-7-9-13/h12-14H,3-11H2,1-2H3,(H,19,22,24)/b18-12+
InChIKeyONICETMOMUGXQI-LDADJPATSA-N
MW352.50 g/mol
LogP1.59
Rot. Bonds7

About 1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7048893) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7048893
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)CC/N=C/C1C(=O)NC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H28N4O2S/c1-3-20(4-2)11-10-18-12-14-15(22)19-17(24)21(16(14)23)13-8-6-5-7-9-13/h12-14H,3-11H2,1-2H3,(H,19,22,24)/b18-12+
InChIKeyONICETMOMUGXQI-LDADJPATSA-N
XLogP1.59
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
Diethyl-[2-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 6995372
5-[2-(Diethylamino)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6995373
(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996933
(5R)-1-ethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996934
1,3-Dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997407
(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-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-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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7048893) is 1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)CC/N=C/C1C(=O)NC(=S)N(C2CCCCC2)C1=O.
What is the InChIKey of 1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ONICETMOMUGXQI-LDADJPATSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-3-20(4-2)11-10-18-12-14-15(22)19-17(24)21(16(14)23)13-8-6-5-7-9-13/h12-14H,3-11H2,1-2H3,(H,19,22,24)/b18-12+.
What are the key properties of 1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 352.50 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7048893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).