(5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H22N4O3S — CID 7182866

IUPAC(5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@@H](/C=N/CCN(C)C)C(=O)NC2=S)cc1
InChIInChI=1S/C17H22N4O3S/c1-4-24-13-7-5-12(6-8-13)21-16(23)14(15(22)19-17(21)25)11-18-9-10-20(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,22,25)/b18-11+/t14-/m0/s1
InChIKeyHGHBKZLIDRVWSS-BGARDKSCSA-N
MW362.46 g/mol
LogP1.08
Rot. Bonds7

About (5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7182866) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7182866
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@@H](/C=N/CCN(C)C)C(=O)NC2=S)cc1
InChIInChI=1S/C17H22N4O3S/c1-4-24-13-7-5-12(6-8-13)21-16(23)14(15(22)19-17(21)25)11-18-9-10-20(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,22,25)/b18-11+/t14-/m0/s1
InChIKeyHGHBKZLIDRVWSS-BGARDKSCSA-N
XLogP1.08
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 6996913
5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033752
3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367137
5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461760
2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7048954
5-[2-(diethylamino)ethyliminomethyl]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 7368037
1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7000283
3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7368024
(5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368005
(5R)-1-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367202
5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 74687811
1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7584153

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7182866) is (5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(N2C(=O)[C@@H](/C=N/CCN(C)C)C(=O)NC2=S)cc1.
What is the InChIKey of (5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HGHBKZLIDRVWSS-BGARDKSCSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-4-24-13-7-5-12(6-8-13)21-16(23)14(15(22)19-17(21)25)11-18-9-10-20(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,22,25)/b18-11+/t14-/m0/s1.
What are the key properties of (5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 362.46 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7182866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).