2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide

C10H16N4S2 — CID 112640582

IUPAC2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(Cc2cncs2)CC1
InChIInChI=1S/C10H16N4S2/c11-10(15)7-14-3-1-13(2-4-14)6-9-5-12-8-16-9/h5,8H,1-4,6-7H2,(H2,11,15)
InChIKeyARJDWSCCXDKUBO-UHFFFAOYSA-N
MW256.40 g/mol
LogP0.55
Rot. Bonds4

About 2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide

2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide (PubChem CID 112640582) has the molecular formula C10H16N4S2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide
PubChem CID112640582
Molecular FormulaC10H16N4S2
Molecular Weight256.40 g/mol
Exact Mass256.08
IUPAC Name2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(Cc2cncs2)CC1
InChIInChI=1S/C10H16N4S2/c11-10(15)7-14-3-1-13(2-4-14)6-9-5-12-8-16-9/h5,8H,1-4,6-7H2,(H2,11,15)
InChIKeyARJDWSCCXDKUBO-UHFFFAOYSA-N
XLogP0.55
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 50.55
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 2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide (CID 112640582) is 2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(Cc2cncs2)CC1.
What is the InChIKey of 2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide?
The InChIKey is ARJDWSCCXDKUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S2/c11-10(15)7-14-3-1-13(2-4-14)6-9-5-12-8-16-9/h5,8H,1-4,6-7H2,(H2,11,15).
What are the key properties of 2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide?
2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide has a molecular weight of 256.40 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 112640582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).