N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide

C14H23N6O3S+ — CID 6998197

IUPACN-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
SMILESCCNC(=S)N1CC[NH+](CC/N=C/C2C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C14H22N6O3S/c1-2-16-14(24)20-7-5-19(6-8-20)4-3-15-9-10-11(21)17-13(23)18-12(10)22/h9-10H,2-8H2,1H3,(H,16,24)(H2,17,18,21,22,23)/p+1/b15-9+
InChIKeyWKTIUDNYRBGKNP-OQLLNIDSSA-O
MW355.44 g/mol
LogP-2.87
Rot. Bonds5

About N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide

N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide (PubChem CID 6998197) has the molecular formula C14H23N6O3S+ and a molecular weight of 355.44 g/mol. Its IUPAC name is N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
PubChem CID6998197
Molecular FormulaC14H23N6O3S+
Molecular Weight355.44 g/mol
Exact Mass355.15
IUPAC NameN-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
SMILESCCNC(=S)N1CC[NH+](CC/N=C/C2C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C14H22N6O3S/c1-2-16-14(24)20-7-5-19(6-8-20)4-3-15-9-10-11(21)17-13(23)18-12(10)22/h9-10H,2-8H2,1H3,(H,16,24)(H2,17,18,21,22,23)/p+1/b15-9+
InChIKeyWKTIUDNYRBGKNP-OQLLNIDSSA-O
XLogP-2.87
TPSA107.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 5-2.87
H-Bond Donors ≤ 54
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

2-[(1,3-Dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 6995289
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-butyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996805
(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996806
(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)-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
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
CID 6998198
1,3-Dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7000999

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide (CID 6998197) is N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide is CCNC(=S)N1CC[NH+](CC/N=C/C2C(=O)NC(=O)NC2=O)CC1.
What is the InChIKey of N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is WKTIUDNYRBGKNP-OQLLNIDSSA-O. The full InChI is InChI=1S/C14H22N6O3S/c1-2-16-14(24)20-7-5-19(6-8-20)4-3-15-9-10-11(21)17-13(23)18-12(10)22/h9-10H,2-8H2,1H3,(H,16,24)(H2,17,18,21,22,23)/p+1/b15-9+.
What are the key properties of N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide?
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 355.44 g/mol, XLogP of -2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 6998197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).