N-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide

C12H22N2O2S2 — CID 3837279

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide
SMILESCC1(NC(=S)N2CCCCCC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O2S2/c1-12(6-9-18(15,16)10-12)13-11(17)14-7-4-2-3-5-8-14/h2-10H2,1H3,(H,13,17)
InChIKeyUAAVGOTUBIGCLY-UHFFFAOYSA-N
MW290.45 g/mol
LogP1.31
Rot. Bonds1

About N-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide

N-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide (PubChem CID 3837279) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide
PubChem CID3837279
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide
SMILESCC1(NC(=S)N2CCCCCC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O2S2/c1-12(6-9-18(15,16)10-12)13-11(17)14-7-4-2-3-5-8-14/h2-10H2,1H3,(H,13,17)
InChIKeyUAAVGOTUBIGCLY-UHFFFAOYSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 51.31
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-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide (CID 3837279) is N-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide is CC1(NC(=S)N2CCCCCC2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide?
The InChIKey is UAAVGOTUBIGCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-12(6-9-18(15,16)10-12)13-11(17)14-7-4-2-3-5-8-14/h2-10H2,1H3,(H,13,17).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide has a molecular weight of 290.45 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)azepane-1-carbothioamide is sourced from PubChem (CID 3837279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).