S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate

C11H17N3O3S4 — CID 88893376

IUPACS-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate
SMILESCC(C)C(=O)NCNC(=O)SSCC(=O)N1CCSC1=S
InChIInChI=1S/C11H17N3O3S4/c1-7(2)9(16)12-6-13-10(17)21-20-5-8(15)14-3-4-19-11(14)18/h7H,3-6H2,1-2H3,(H,12,16)(H,13,17)
InChIKeyYFJDXJRCSJDIER-UHFFFAOYSA-N
MW367.54 g/mol
LogP1.67
Rot. Bonds6

About S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate

S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate (PubChem CID 88893376) has the molecular formula C11H17N3O3S4 and a molecular weight of 367.54 g/mol. Its IUPAC name is S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate.

Molecular Properties

Compound NameS-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate
PubChem CID88893376
Molecular FormulaC11H17N3O3S4
Molecular Weight367.54 g/mol
Exact Mass367.02
IUPAC NameS-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate
SMILESCC(C)C(=O)NCNC(=O)SSCC(=O)N1CCSC1=S
InChIInChI=1S/C11H17N3O3S4/c1-7(2)9(16)12-6-13-10(17)21-20-5-8(15)14-3-4-19-11(14)18/h7H,3-6H2,1-2H3,(H,12,16)(H,13,17)
InChIKeyYFJDXJRCSJDIER-UHFFFAOYSA-N
XLogP1.67
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate?
The IUPAC name of S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate (CID 88893376) is S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate.
What is the SMILES notation for S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate?
The canonical SMILES for S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate is CC(C)C(=O)NCNC(=O)SSCC(=O)N1CCSC1=S.
What is the InChIKey of S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate?
The InChIKey is YFJDXJRCSJDIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S4/c1-7(2)9(16)12-6-13-10(17)21-20-5-8(15)14-3-4-19-11(14)18/h7H,3-6H2,1-2H3,(H,12,16)(H,13,17).
What are the key properties of S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate?
S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate has a molecular weight of 367.54 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate is sourced from PubChem (CID 88893376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).