2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide

C12H11ClN2S2 — CID 54435105

IUPAC2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide
SMILESCC(C(N)=S)(c1cccc(Cl)n1)c1cccs1
InChIInChI=1S/C12H11ClN2S2/c1-12(11(14)16,9-5-3-7-17-9)8-4-2-6-10(13)15-8/h2-7H,1H3,(H2,14,16)
InChIKeyWKEHDDNVUPZLMV-UHFFFAOYSA-N
MW282.82 g/mol
LogP3.39
Rot. Bonds3

About 2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide

2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide (PubChem CID 54435105) has the molecular formula C12H11ClN2S2 and a molecular weight of 282.82 g/mol. Its IUPAC name is 2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide.

Molecular Properties

Compound Name2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide
PubChem CID54435105
Molecular FormulaC12H11ClN2S2
Molecular Weight282.82 g/mol
Exact Mass282.01
IUPAC Name2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide
SMILESCC(C(N)=S)(c1cccc(Cl)n1)c1cccs1
InChIInChI=1S/C12H11ClN2S2/c1-12(11(14)16,9-5-3-7-17-9)8-4-2-6-10(13)15-8/h2-7H,1H3,(H2,14,16)
InChIKeyWKEHDDNVUPZLMV-UHFFFAOYSA-N
XLogP3.39
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide?
The IUPAC name of 2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide (CID 54435105) is 2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide.
What is the SMILES notation for 2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide?
The canonical SMILES for 2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide is CC(C(N)=S)(c1cccc(Cl)n1)c1cccs1.
What is the InChIKey of 2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide?
The InChIKey is WKEHDDNVUPZLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S2/c1-12(11(14)16,9-5-3-7-17-9)8-4-2-6-10(13)15-8/h2-7H,1H3,(H2,14,16).
What are the key properties of 2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide?
2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide has a molecular weight of 282.82 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-pyridinyl)-2-thiophen-2-ylpropanethioamide is sourced from PubChem (CID 54435105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).