N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide

C20H29N4O3S+ — CID 7317488

IUPACN-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
SMILESCCNC(=S)N1CC[NH+](CC/N=C/C2C(=O)CC(c3ccco3)CC2=O)CC1
InChIInChI=1S/C20H28N4O3S/c1-2-22-20(28)24-9-7-23(8-10-24)6-5-21-14-16-17(25)12-15(13-18(16)26)19-4-3-11-27-19/h3-4,11,14-16H,2,5-10,12-13H2,1H3,(H,22,28)/p+1/b21-14+
InChIKeyUFCYCEQGAAONTC-KGENOOAVSA-O
MW405.54 g/mol
LogP0.08
Rot. Bonds6

About N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide

N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide (PubChem CID 7317488) has the molecular formula C20H29N4O3S+ and a molecular weight of 405.54 g/mol. Its IUPAC name is N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
PubChem CID7317488
Molecular FormulaC20H29N4O3S+
Molecular Weight405.54 g/mol
Exact Mass405.20
IUPAC NameN-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
SMILESCCNC(=S)N1CC[NH+](CC/N=C/C2C(=O)CC(c3ccco3)CC2=O)CC1
InChIInChI=1S/C20H28N4O3S/c1-2-22-20(28)24-9-7-23(8-10-24)6-5-21-14-16-17(25)12-15(13-18(16)26)19-4-3-11-27-19/h3-4,11,14-16H,2,5-10,12-13H2,1H3,(H,22,28)/p+1/b21-14+
InChIKeyUFCYCEQGAAONTC-KGENOOAVSA-O
XLogP0.08
TPSA79.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 50.08
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide (CID 7317488) is N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide is CCNC(=S)N1CC[NH+](CC/N=C/C2C(=O)CC(c3ccco3)CC2=O)CC1.
What is the InChIKey of N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is UFCYCEQGAAONTC-KGENOOAVSA-O. The full InChI is InChI=1S/C20H28N4O3S/c1-2-22-20(28)24-9-7-23(8-10-24)6-5-21-14-16-17(25)12-15(13-18(16)26)19-4-3-11-27-19/h3-4,11,14-16H,2,5-10,12-13H2,1H3,(H,22,28)/p+1/b21-14+.
What are the key properties of N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide?
N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 405.54 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7317488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).