4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide

C17H31N4OS+ — CID 3699228

IUPAC4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide
SMILESCCNC(=S)N1CC[NH+](CCNC2=CC(=O)CC(C)(C)C2)CC1
InChIInChI=1S/C17H30N4OS/c1-4-18-16(23)21-9-7-20(8-10-21)6-5-19-14-11-15(22)13-17(2,3)12-14/h11,19H,4-10,12-13H2,1-3H3,(H,18,23)/p+1
InChIKeyQDYLFGBKICAAQS-UHFFFAOYSA-O
MW339.53 g/mol
LogP-0.06
Rot. Bonds5

About 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide

4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide (PubChem CID 3699228) has the molecular formula C17H31N4OS+ and a molecular weight of 339.53 g/mol. Its IUPAC name is 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide
PubChem CID3699228
Molecular FormulaC17H31N4OS+
Molecular Weight339.53 g/mol
Exact Mass339.22
IUPAC Name4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide
SMILESCCNC(=S)N1CC[NH+](CCNC2=CC(=O)CC(C)(C)C2)CC1
InChIInChI=1S/C17H30N4OS/c1-4-18-16(23)21-9-7-20(8-10-21)6-5-19-14-11-15(22)13-17(2,3)12-14/h11,19H,4-10,12-13H2,1-3H3,(H,18,23)/p+1
InChIKeyQDYLFGBKICAAQS-UHFFFAOYSA-O
XLogP-0.06
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide (CID 3699228) is 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide is CCNC(=S)N1CC[NH+](CCNC2=CC(=O)CC(C)(C)C2)CC1.
What is the InChIKey of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide?
The InChIKey is QDYLFGBKICAAQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H30N4OS/c1-4-18-16(23)21-9-7-20(8-10-21)6-5-19-14-11-15(22)13-17(2,3)12-14/h11,19H,4-10,12-13H2,1-3H3,(H,18,23)/p+1.
What are the key properties of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide?
4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide has a molecular weight of 339.53 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 3699228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).