4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide

C13H22N4S2 — CID 82430618

IUPAC4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide
SMILESCCc1nc(CN2CCN(CC)CC2)sc1C(N)=S
InChIInChI=1S/C13H22N4S2/c1-3-10-12(13(14)18)19-11(15-10)9-17-7-5-16(4-2)6-8-17/h3-9H2,1-2H3,(H2,14,18)
InChIKeyQULUCYNWWHIJNU-UHFFFAOYSA-N
MW298.48 g/mol
LogP1.48
Rot. Bonds5

About 4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide

4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide (PubChem CID 82430618) has the molecular formula C13H22N4S2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide
PubChem CID82430618
Molecular FormulaC13H22N4S2
Molecular Weight298.48 g/mol
Exact Mass298.13
IUPAC Name4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide
SMILESCCc1nc(CN2CCN(CC)CC2)sc1C(N)=S
InChIInChI=1S/C13H22N4S2/c1-3-10-12(13(14)18)19-11(15-10)9-17-7-5-16(4-2)6-8-17/h3-9H2,1-2H3,(H2,14,18)
InChIKeyQULUCYNWWHIJNU-UHFFFAOYSA-N
XLogP1.48
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide?
The IUPAC name of 4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide (CID 82430618) is 4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide is CCc1nc(CN2CCN(CC)CC2)sc1C(N)=S.
What is the InChIKey of 4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide?
The InChIKey is QULUCYNWWHIJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S2/c1-3-10-12(13(14)18)19-11(15-10)9-17-7-5-16(4-2)6-8-17/h3-9H2,1-2H3,(H2,14,18).
What are the key properties of 4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide?
4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide has a molecular weight of 298.48 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82430618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).