5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one

C17H29N3OS — CID 845916

IUPAC5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one
SMILESCCC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1
InChIInChI=1S/C17H29N3OS/c1-4-16(22)20-9-7-19(8-10-20)6-5-18-14-11-15(21)13-17(2,3)12-14/h11,18H,4-10,12-13H2,1-3H3
InChIKeySEHSBYRNGJTJRD-UHFFFAOYSA-N
MW323.51 g/mol
LogP2.20
Rot. Bonds5

About 5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one

5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one (PubChem CID 845916) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one
PubChem CID845916
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC Name5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one
SMILESCCC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1
InChIInChI=1S/C17H29N3OS/c1-4-16(22)20-9-7-19(8-10-20)6-5-18-14-11-15(21)13-17(2,3)12-14/h11,18H,4-10,12-13H2,1-3H3
InChIKeySEHSBYRNGJTJRD-UHFFFAOYSA-N
XLogP2.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}-N-ethylpiperazine-1-carbothioamide
CID 804890
3,3'-(Piperazine-1,4-diyl)bis(5,5-dimethylcyclohex-2-enone)
CID 648648
5,5-Dimethyl-3-[(piperidin-4-ylmethyl)amino]cyclohex-2-en-1-one
CID 557615
ST50975097
CID 317101
3-({6-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]hexyl}amino)-5,5-dimethyl-2-cyclohexen-1-one
CID 317102
2-Cyclohexen-1-one, 5,5-dimethyl-3-(4-methyl-1-piperazinyl)-
CID 3658300
3,3'-(Ethane-1,2-diyldiimino)bis(5,5-dimethylcyclohex-2-en-1-one)
CID 3101237

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one (CID 845916) is 5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one is CCC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1.
What is the InChIKey of 5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one?
The InChIKey is SEHSBYRNGJTJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS/c1-4-16(22)20-9-7-19(8-10-20)6-5-18-14-11-15(21)13-17(2,3)12-14/h11,18H,4-10,12-13H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one?
5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one has a molecular weight of 323.51 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one is sourced from PubChem (CID 845916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).