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

C21H36N4OS — CID 1490851

IUPACN-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide
SMILESCC1(C)CC(=O)C=C(NCCN2CCN(C(=S)NC3CCCCC3)CC2)C1
InChIInChI=1S/C21H36N4OS/c1-21(2)15-18(14-19(26)16-21)22-8-9-24-10-12-25(13-11-24)20(27)23-17-6-4-3-5-7-17/h14,17,22H,3-13,15-16H2,1-2H3,(H,23,27)
InChIKeyJYLFVCAZLBNGFS-UHFFFAOYSA-N
MW392.61 g/mol
LogP2.67
Rot. Bonds5

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

N-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide (PubChem CID 1490851) has the molecular formula C21H36N4OS and a molecular weight of 392.61 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide
PubChem CID1490851
Molecular FormulaC21H36N4OS
Molecular Weight392.61 g/mol
Exact Mass392.26
IUPAC NameN-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide
SMILESCC1(C)CC(=O)C=C(NCCN2CCN(C(=S)NC3CCCCC3)CC2)C1
InChIInChI=1S/C21H36N4OS/c1-21(2)15-18(14-19(26)16-21)22-8-9-24-10-12-25(13-11-24)20(27)23-17-6-4-3-5-7-17/h14,17,22H,3-13,15-16H2,1-2H3,(H,23,27)
InChIKeyJYLFVCAZLBNGFS-UHFFFAOYSA-N
XLogP2.67
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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
4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide
CID 2954816
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 N-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide (CID 1490851) is N-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide is CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)NC3CCCCC3)CC2)C1.
What is the InChIKey of N-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide?
The InChIKey is JYLFVCAZLBNGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4OS/c1-21(2)15-18(14-19(26)16-21)22-8-9-24-10-12-25(13-11-24)20(27)23-17-6-4-3-5-7-17/h14,17,22H,3-13,15-16H2,1-2H3,(H,23,27).
What are the key properties of N-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide?
N-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide has a molecular weight of 392.61 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1490851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).