2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide

C12H20N2S2 — CID 84758118

IUPAC2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide
SMILESCCCCN(CC)C(C(N)=S)c1ccsc1
InChIInChI=1S/C12H20N2S2/c1-3-5-7-14(4-2)11(12(13)15)10-6-8-16-9-10/h6,8-9,11H,3-5,7H2,1-2H3,(H2,13,15)
InChIKeyXCOKIRJXFRNERG-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.20
Rot. Bonds7

About 2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide

2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide (PubChem CID 84758118) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide.

Molecular Properties

Compound Name2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide
PubChem CID84758118
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide
SMILESCCCCN(CC)C(C(N)=S)c1ccsc1
InChIInChI=1S/C12H20N2S2/c1-3-5-7-14(4-2)11(12(13)15)10-6-8-16-9-10/h6,8-9,11H,3-5,7H2,1-2H3,(H2,13,15)
InChIKeyXCOKIRJXFRNERG-UHFFFAOYSA-N
XLogP3.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide?
The IUPAC name of 2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide (CID 84758118) is 2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide.
What is the SMILES notation for 2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide?
The canonical SMILES for 2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide is CCCCN(CC)C(C(N)=S)c1ccsc1.
What is the InChIKey of 2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide?
The InChIKey is XCOKIRJXFRNERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-3-5-7-14(4-2)11(12(13)15)10-6-8-16-9-10/h6,8-9,11H,3-5,7H2,1-2H3,(H2,13,15).
What are the key properties of 2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide?
2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide has a molecular weight of 256.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(ethyl)amino]-2-thiophen-3-ylethanethioamide is sourced from PubChem (CID 84758118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).