2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide

C15H29N3S — CID 64748292

IUPAC2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide
SMILESCCC1CCC(N2CCN(C(C)C(N)=S)CC2)CC1
InChIInChI=1S/C15H29N3S/c1-3-13-4-6-14(7-5-13)18-10-8-17(9-11-18)12(2)15(16)19/h12-14H,3-11H2,1-2H3,(H2,16,19)
InChIKeyDNQVFUURRAKFDP-UHFFFAOYSA-N
MW283.48 g/mol
LogP2.25
Rot. Bonds4

About 2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide

2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide (PubChem CID 64748292) has the molecular formula C15H29N3S and a molecular weight of 283.48 g/mol. Its IUPAC name is 2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide
PubChem CID64748292
Molecular FormulaC15H29N3S
Molecular Weight283.48 g/mol
Exact Mass283.21
IUPAC Name2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide
SMILESCCC1CCC(N2CCN(C(C)C(N)=S)CC2)CC1
InChIInChI=1S/C15H29N3S/c1-3-13-4-6-14(7-5-13)18-10-8-17(9-11-18)12(2)15(16)19/h12-14H,3-11H2,1-2H3,(H2,16,19)
InChIKeyDNQVFUURRAKFDP-UHFFFAOYSA-N
XLogP2.25
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
CID 79937889
1-(4-ethylcyclohexyl)-4-iodopiperazine
CID 166536965
2-pyrrolidin-1-ylpropanethioamide
CID 20508430
1-cyclopropyl-4-ethylpiperidine;ethane
CID 145311489
1-[1-(4-ethylcycloheptyl)piperidin-4-yl]ethanamine
CID 65086223
2-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]ethanol
CID 156683774
1-[1-(4-ethylcyclohexyl)pyrrolidin-3-yl]ethanamine
CID 103975462
ethyl 2-(4-cyclopentylpiperazin-1-yl)propanoate
CID 55063212
4-ethylcyclohexane-1-carbothioamide
CID 64749084
1-cyclopropyl-4-propan-2-ylpiperazine
CID 59855791
2-(4-methylsulfanylpiperidin-1-yl)propanethioamide
CID 130490355
1-[4-(4-ethylcyclohexyl)piperazin-1-yl]-2-methylpropan-2-ol
CID 64776099

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide (CID 64748292) is 2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide is CCC1CCC(N2CCN(C(C)C(N)=S)CC2)CC1.
What is the InChIKey of 2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide?
The InChIKey is DNQVFUURRAKFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3S/c1-3-13-4-6-14(7-5-13)18-10-8-17(9-11-18)12(2)15(16)19/h12-14H,3-11H2,1-2H3,(H2,16,19).
What are the key properties of 2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide?
2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide has a molecular weight of 283.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 64748292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).