1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide

C11H22N2O3S2 — CID 55014068

IUPAC1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide
SMILESCOCCS(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C11H22N2O3S2/c1-16-8-9-18(14,15)13-11(10(12)17)6-4-2-3-5-7-11/h13H,2-9H2,1H3,(H2,12,17)
InChIKeyAHJRGWFSAAJIDI-UHFFFAOYSA-N
MW294.44 g/mol
LogP0.93
Rot. Bonds6

About 1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide

1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide (PubChem CID 55014068) has the molecular formula C11H22N2O3S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide
PubChem CID55014068
Molecular FormulaC11H22N2O3S2
Molecular Weight294.44 g/mol
Exact Mass294.11
IUPAC Name1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide
SMILESCOCCS(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C11H22N2O3S2/c1-16-8-9-18(14,15)13-11(10(12)17)6-4-2-3-5-7-11/h13H,2-9H2,1H3,(H2,12,17)
InChIKeyAHJRGWFSAAJIDI-UHFFFAOYSA-N
XLogP0.93
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide (CID 55014068) is 1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide is COCCS(=O)(=O)NC1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide?
The InChIKey is AHJRGWFSAAJIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S2/c1-16-8-9-18(14,15)13-11(10(12)17)6-4-2-3-5-7-11/h13H,2-9H2,1H3,(H2,12,17).
What are the key properties of 1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide?
1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide has a molecular weight of 294.44 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylsulfonylamino)cycloheptane-1-carbothioamide is sourced from PubChem (CID 55014068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).