2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide

C10H17NO2S3 — CID 143770601

IUPAC2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide
SMILESCCN(CC)C(=S)CS(O)(O)c1cccs1
InChIInChI=1S/C10H17NO2S3/c1-3-11(4-2)9(14)8-16(12,13)10-6-5-7-15-10/h5-7,12-13H,3-4,8H2,1-2H3
InChIKeyNKRNPUHLNJVOBJ-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.53
Rot. Bonds5

About 2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide

2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide (PubChem CID 143770601) has the molecular formula C10H17NO2S3 and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide.

Molecular Properties

Compound Name2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide
PubChem CID143770601
Molecular FormulaC10H17NO2S3
Molecular Weight279.45 g/mol
Exact Mass279.04
IUPAC Name2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide
SMILESCCN(CC)C(=S)CS(O)(O)c1cccs1
InChIInChI=1S/C10H17NO2S3/c1-3-11(4-2)9(14)8-16(12,13)10-6-5-7-15-10/h5-7,12-13H,3-4,8H2,1-2H3
InChIKeyNKRNPUHLNJVOBJ-UHFFFAOYSA-N
XLogP3.53
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide?
The IUPAC name of 2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide (CID 143770601) is 2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide.
What is the SMILES notation for 2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide?
The canonical SMILES for 2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide is CCN(CC)C(=S)CS(O)(O)c1cccs1.
What is the InChIKey of 2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide?
The InChIKey is NKRNPUHLNJVOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S3/c1-3-11(4-2)9(14)8-16(12,13)10-6-5-7-15-10/h5-7,12-13H,3-4,8H2,1-2H3.
What are the key properties of 2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide?
2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide has a molecular weight of 279.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dihydroxy(thiophen-2-yl)-λ4-sulfanyl]-N,N-diethylethanethioamide is sourced from PubChem (CID 143770601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).