[ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate

C16H20N2O2S4 — CID 168679324

IUPAC[ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate
SMILESCCN(Cc1ccco1)C(=S)SSC(=S)N(CC)Cc1ccco1
InChIInChI=1S/C16H20N2O2S4/c1-3-17(11-13-7-5-9-19-13)15(21)23-24-16(22)18(4-2)12-14-8-6-10-20-14/h5-10H,3-4,11-12H2,1-2H3
InChIKeyVUDOMGNLWSUAES-UHFFFAOYSA-N
MW400.62 g/mol
LogP5.17
Rot. Bonds6

About [ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate

[ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate (PubChem CID 168679324) has the molecular formula C16H20N2O2S4 and a molecular weight of 400.62 g/mol. Its IUPAC name is [ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name[ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate
PubChem CID168679324
Molecular FormulaC16H20N2O2S4
Molecular Weight400.62 g/mol
Exact Mass400.04
IUPAC Name[ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate
SMILESCCN(Cc1ccco1)C(=S)SSC(=S)N(CC)Cc1ccco1
InChIInChI=1S/C16H20N2O2S4/c1-3-17(11-13-7-5-9-19-13)15(21)23-24-16(22)18(4-2)12-14-8-6-10-20-14/h5-10H,3-4,11-12H2,1-2H3
InChIKeyVUDOMGNLWSUAES-UHFFFAOYSA-N
XLogP5.17
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.62
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate?
The IUPAC name of [ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate (CID 168679324) is [ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate.
What is the SMILES notation for [ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate?
The canonical SMILES for [ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate is CCN(Cc1ccco1)C(=S)SSC(=S)N(CC)Cc1ccco1.
What is the InChIKey of [ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate?
The InChIKey is VUDOMGNLWSUAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S4/c1-3-17(11-13-7-5-9-19-13)15(21)23-24-16(22)18(4-2)12-14-8-6-10-20-14/h5-10H,3-4,11-12H2,1-2H3.
What are the key properties of [ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate?
[ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate has a molecular weight of 400.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate is sourced from PubChem (CID 168679324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).