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

C16H29N4OS+ — CID 5159581

IUPAC4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide
SMILESCNC(=S)N1CC[NH+](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)/p+1
InChIKeyRSODLBOCPBKSNW-UHFFFAOYSA-O
MW325.50 g/mol
LogP-0.45
Rot. Bonds4

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

4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide (PubChem CID 5159581) has the molecular formula C16H29N4OS+ and a molecular weight of 325.50 g/mol. Its IUPAC name is 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide
PubChem CID5159581
Molecular FormulaC16H29N4OS+
Molecular Weight325.50 g/mol
Exact Mass325.21
IUPAC Name4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide
SMILESCNC(=S)N1CC[NH+](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)/p+1
InChIKeyRSODLBOCPBKSNW-UHFFFAOYSA-O
XLogP-0.45
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}-N-ethylpiperazine-1-carbothioamide
CID 804890
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide (CID 5159581) is 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide is CNC(=S)N1CC[NH+](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-methylpiperazin-4-ium-1-carbothioamide?
The InChIKey is RSODLBOCPBKSNW-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide?
4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide has a molecular weight of 325.50 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]-N-methylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 5159581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).