(2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide

C10H15NS3 — CID 88873806

IUPAC(2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide
SMILESCCN(C)C(=S)C1CCS/C1=C/C=S
InChIInChI=1S/C10H15NS3/c1-3-11(2)10(13)8-5-7-14-9(8)4-6-12/h4,6,8H,3,5,7H2,1-2H3/b9-4+
InChIKeyVSKBJEYHCTUXBB-RUDMXATFSA-N
MW245.44 g/mol
LogP2.90
Rot. Bonds3

About (2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide

(2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide (PubChem CID 88873806) has the molecular formula C10H15NS3 and a molecular weight of 245.44 g/mol. Its IUPAC name is (2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide.

Molecular Properties

Compound Name(2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide
PubChem CID88873806
Molecular FormulaC10H15NS3
Molecular Weight245.44 g/mol
Exact Mass245.04
IUPAC Name(2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide
SMILESCCN(C)C(=S)C1CCS/C1=C/C=S
InChIInChI=1S/C10H15NS3/c1-3-11(2)10(13)8-5-7-14-9(8)4-6-12/h4,6,8H,3,5,7H2,1-2H3/b9-4+
InChIKeyVSKBJEYHCTUXBB-RUDMXATFSA-N
XLogP2.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide?
The IUPAC name of (2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide (CID 88873806) is (2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide.
What is the SMILES notation for (2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide?
The canonical SMILES for (2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide is CCN(C)C(=S)C1CCS/C1=C/C=S.
What is the InChIKey of (2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide?
The InChIKey is VSKBJEYHCTUXBB-RUDMXATFSA-N. The full InChI is InChI=1S/C10H15NS3/c1-3-11(2)10(13)8-5-7-14-9(8)4-6-12/h4,6,8H,3,5,7H2,1-2H3/b9-4+.
What are the key properties of (2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide?
(2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide has a molecular weight of 245.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide is sourced from PubChem (CID 88873806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).