2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide

C13H22N4S2 — CID 63342123

IUPAC2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCCc1csc(N2CCN(C(C)(C)C(N)=S)CC2)n1
InChIInChI=1S/C13H22N4S2/c1-4-10-9-19-12(15-10)16-5-7-17(8-6-16)13(2,3)11(14)18/h9H,4-8H2,1-3H3,(H2,14,18)
InChIKeyMLHLHAMJYHKIRN-UHFFFAOYSA-N
MW298.48 g/mol
LogP1.89
Rot. Bonds4

About 2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide

2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 63342123) has the molecular formula C13H22N4S2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide
PubChem CID63342123
Molecular FormulaC13H22N4S2
Molecular Weight298.48 g/mol
Exact Mass298.13
IUPAC Name2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCCc1csc(N2CCN(C(C)(C)C(N)=S)CC2)n1
InChIInChI=1S/C13H22N4S2/c1-4-10-9-19-12(15-10)16-5-7-17(8-6-16)13(2,3)11(14)18/h9H,4-8H2,1-3H3,(H2,14,18)
InChIKeyMLHLHAMJYHKIRN-UHFFFAOYSA-N
XLogP1.89
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-ethyl-1,3-thiazol-2-yl)piperidin-4-yl]ethanamine
CID 63595044
2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]acetonitrile
CID 63337322
3-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]aniline
CID 62962466
4-ethyl-2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazole
CID 70955040
4-ethyl-2-[(3S)-3-methylpiperazin-1-yl]-1,3-thiazole
CID 94905443
2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568443
2-[4-(chloromethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole
CID 63389754
(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate
CID 174585366
2-(3,6-dihydro-2H-pyridin-1-yl)-4-ethyl-1,3-thiazole
CID 130619317
2-[1-(4-ethyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]ethanamine
CID 114802425
2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole
CID 80673929
2-[3-(chloromethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole
CID 63392700

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide (CID 63342123) is 2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide is CCc1csc(N2CCN(C(C)(C)C(N)=S)CC2)n1.
What is the InChIKey of 2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is MLHLHAMJYHKIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S2/c1-4-10-9-19-12(15-10)16-5-7-17(8-6-16)13(2,3)11(14)18/h9H,4-8H2,1-3H3,(H2,14,18).
What are the key properties of 2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide?
2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 298.48 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 63342123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).