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

C16H28N4OS — CID 2954816

IUPAC4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1
InChIInChI=1S/C16H28N4OS/c1-16(2)11-13(10-14(21)12-16)18-4-5-19-6-8-20(9-7-19)15(22)17-3/h10,18H,4-9,11-12H2,1-3H3,(H,17,22)
InChIKeyRSODLBOCPBKSNW-UHFFFAOYSA-N
MW324.49 g/mol
LogP0.97
Rot. Bonds4

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

4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide (PubChem CID 2954816) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide
PubChem CID2954816
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1
InChIInChI=1S/C16H28N4OS/c1-16(2)11-13(10-14(21)12-16)18-4-5-19-6-8-20(9-7-19)15(22)17-3/h10,18H,4-9,11-12H2,1-3H3,(H,17,22)
InChIKeyRSODLBOCPBKSNW-UHFFFAOYSA-N
XLogP0.97
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide (CID 2954816) is 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide is CNC(=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-methylpiperazine-1-carbothioamide?
The InChIKey is RSODLBOCPBKSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-16(2)11-13(10-14(21)12-16)18-4-5-19-6-8-20(9-7-19)15(22)17-3/h10,18H,4-9,11-12H2,1-3H3,(H,17,22).
What are the key properties of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide?
4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazine-1-carbothioamide has a molecular weight of 324.49 g/mol, XLogP of 0.97, 4 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-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 2954816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).