(2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide

C11H17NS3 — CID 142211927

IUPAC(2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide
SMILESCC(C)(C)NC(=S)/C=C1/SCCC1C=S
InChIInChI=1S/C11H17NS3/c1-11(2,3)12-10(14)6-9-8(7-13)4-5-15-9/h6-8H,4-5H2,1-3H3,(H,12,14)/b9-6+
InChIKeyICGZETZOIRHNGH-RMKNXTFCSA-N
MW259.46 g/mol
LogP3.34
Rot. Bonds2

About (2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide

(2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide (PubChem CID 142211927) has the molecular formula C11H17NS3 and a molecular weight of 259.46 g/mol. Its IUPAC name is (2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide.

Molecular Properties

Compound Name(2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide
PubChem CID142211927
Molecular FormulaC11H17NS3
Molecular Weight259.46 g/mol
Exact Mass259.05
IUPAC Name(2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide
SMILESCC(C)(C)NC(=S)/C=C1/SCCC1C=S
InChIInChI=1S/C11H17NS3/c1-11(2,3)12-10(14)6-9-8(7-13)4-5-15-9/h6-8H,4-5H2,1-3H3,(H,12,14)/b9-6+
InChIKeyICGZETZOIRHNGH-RMKNXTFCSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione;ethane
CID 142135778
3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione;ethane
CID 142135921

Frequently Asked Questions

What is the IUPAC name of (2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide?
The IUPAC name of (2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide (CID 142211927) is (2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide.
What is the SMILES notation for (2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide?
The canonical SMILES for (2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide is CC(C)(C)NC(=S)/C=C1/SCCC1C=S.
What is the InChIKey of (2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide?
The InChIKey is ICGZETZOIRHNGH-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H17NS3/c1-11(2,3)12-10(14)6-9-8(7-13)4-5-15-9/h6-8H,4-5H2,1-3H3,(H,12,14)/b9-6+.
What are the key properties of (2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide?
(2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide has a molecular weight of 259.46 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-tert-butyl-2-(3-methanethioylthiolan-2-ylidene)ethanethioamide is sourced from PubChem (CID 142211927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).