2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide

C13H17Cl2N3OS2 — CID 107961806

IUPAC2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(C(=O)c2cc(Cl)sc2Cl)CC1
InChIInChI=1S/C13H17Cl2N3OS2/c1-13(2,12(16)20)18-5-3-17(4-6-18)11(19)8-7-9(14)21-10(8)15/h7H,3-6H2,1-2H3,(H2,16,20)
InChIKeyYRYRTNSBHZKBAH-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.88
Rot. Bonds3

About 2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide

2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 107961806) has the molecular formula C13H17Cl2N3OS2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide
PubChem CID107961806
Molecular FormulaC13H17Cl2N3OS2
Molecular Weight366.34 g/mol
Exact Mass365.02
IUPAC Name2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(C(=O)c2cc(Cl)sc2Cl)CC1
InChIInChI=1S/C13H17Cl2N3OS2/c1-13(2,12(16)20)18-5-3-17(4-6-18)11(19)8-7-9(14)21-10(8)15/h7H,3-6H2,1-2H3,(H2,16,20)
InChIKeyYRYRTNSBHZKBAH-UHFFFAOYSA-N
XLogP2.88
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide (CID 107961806) is 2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide is CC(C)(C(N)=S)N1CCN(C(=O)c2cc(Cl)sc2Cl)CC1.
What is the InChIKey of 2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is YRYRTNSBHZKBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3OS2/c1-13(2,12(16)20)18-5-3-17(4-6-18)11(19)8-7-9(14)21-10(8)15/h7H,3-6H2,1-2H3,(H2,16,20).
What are the key properties of 2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide?
2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 366.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 107961806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).