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

C17H30N4OS — CID 804890

IUPAC4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(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)
InChIKeyQDYLFGBKICAAQS-UHFFFAOYSA-N
MW338.52 g/mol
LogP1.36
Rot. Bonds5

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

4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide (PubChem CID 804890) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide
PubChem CID804890
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC Name4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(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)
InChIKeyQDYLFGBKICAAQS-UHFFFAOYSA-N
XLogP1.36
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}-N-(prop-2-en-1-yl)piperazine-1-carbothioamide
CID 2868468
5,5-Dimethyl-3-(2-piperazin-1-yl-ethylamino)-cyclohex-2-enone
CID 777230
4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide
CID 2954816
5,5-Dimethyl-3-piperazin-1-yl-cyclohex-2-enone
CID 648131
N-cyclohexyl-4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}piperazine-1-carbothioamide
CID 1490851
5,5-Dimethyl-3-(2-piperidin-1-ylethylamino)cyclohex-2-en-1-one
CID 53466886
5,5-Dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one
CID 845916
1-Cyclohexyl-1-{3-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]propyl}-3-ethylthiourea
CID 2900821
4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide
CID 3699228
4-[2-[(3,3-dimethyl-5-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazin-4-ium-1-carbothioamide
CID 3699229
4-[2-[(3,3-dimethyl-5-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide
CID 3699230
5,5-Dimethyl-3-(2-piperazine-1,4-diium-1-ylethylamino)cyclohex-2-en-1-one
CID 5075621

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide?
The IUPAC name of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide (CID 804890) is 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(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-ethylpiperazine-1-carbothioamide?
The InChIKey is QDYLFGBKICAAQS-UHFFFAOYSA-N. 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).
What are the key properties of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide?
4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide has a molecular weight of 338.52 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 804890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).