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

C18H30N4OS — CID 2868468

IUPAC4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1
InChIInChI=1S/C18H30N4OS/c1-4-5-20-17(24)22-10-8-21(9-11-22)7-6-19-15-12-16(23)14-18(2,3)13-15/h4,12,19H,1,5-11,13-14H2,2-3H3,(H,20,24)
InChIKeyIOBAVCFKMKOXON-UHFFFAOYSA-N
MW350.53 g/mol
LogP1.53
Rot. Bonds6

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

4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 2868468) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide
PubChem CID2868468
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1
InChIInChI=1S/C18H30N4OS/c1-4-5-20-17(24)22-10-8-21(9-11-22)7-6-19-15-12-16(23)14-18(2,3)13-15/h4,12,19H,1,5-11,13-14H2,2-3H3,(H,20,24)
InChIKeyIOBAVCFKMKOXON-UHFFFAOYSA-N
XLogP1.53
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide with MolForge

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Related Compounds

4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide
CID 2954816
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
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
4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 5159581

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide (CID 2868468) is 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide is C=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-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is IOBAVCFKMKOXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-4-5-20-17(24)22-10-8-21(9-11-22)7-6-19-15-12-16(23)14-18(2,3)13-15/h4,12,19H,1,5-11,13-14H2,2-3H3,(H,20,24).
What are the key properties of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide?
4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 350.53 g/mol, XLogP of 1.53, 6 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-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 2868468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).