N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide

C11H18N2O2S2 — CID 5101906

IUPACN-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide
SMILESO=S1(=O)CC=C(NC(=S)N2CCCCCC2)C1
InChIInChI=1S/C11H18N2O2S2/c14-17(15)8-5-10(9-17)12-11(16)13-6-3-1-2-4-7-13/h5H,1-4,6-9H2,(H,12,16)
InChIKeyFXMRIOWKZQKEQL-UHFFFAOYSA-N
MW274.41 g/mol
LogP1.05
Rot. Bonds1

About N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide

N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide (PubChem CID 5101906) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide
PubChem CID5101906
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC NameN-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide
SMILESO=S1(=O)CC=C(NC(=S)N2CCCCCC2)C1
InChIInChI=1S/C11H18N2O2S2/c14-17(15)8-5-10(9-17)12-11(16)13-6-3-1-2-4-7-13/h5H,1-4,6-9H2,(H,12,16)
InChIKeyFXMRIOWKZQKEQL-UHFFFAOYSA-N
XLogP1.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide?
The IUPAC name of N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide (CID 5101906) is N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide.
What is the SMILES notation for N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide?
The canonical SMILES for N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide is O=S1(=O)CC=C(NC(=S)N2CCCCCC2)C1.
What is the InChIKey of N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide?
The InChIKey is FXMRIOWKZQKEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c14-17(15)8-5-10(9-17)12-11(16)13-6-3-1-2-4-7-13/h5H,1-4,6-9H2,(H,12,16).
What are the key properties of N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide?
N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide has a molecular weight of 274.41 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide is sourced from PubChem (CID 5101906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).