1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide

C13H24N2O3S2 — CID 62047533

IUPAC1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C2CCOCC2)CCCCCC1
InChIInChI=1S/C13H24N2O3S2/c14-12(19)13(7-3-1-2-4-8-13)15-20(16,17)11-5-9-18-10-6-11/h11,15H,1-10H2,(H2,14,19)
InChIKeyHHAAAVUQOKWDGI-UHFFFAOYSA-N
MW320.48 g/mol
LogP1.46
Rot. Bonds4

About 1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide

1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide (PubChem CID 62047533) has the molecular formula C13H24N2O3S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide
PubChem CID62047533
Molecular FormulaC13H24N2O3S2
Molecular Weight320.48 g/mol
Exact Mass320.12
IUPAC Name1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C2CCOCC2)CCCCCC1
InChIInChI=1S/C13H24N2O3S2/c14-12(19)13(7-3-1-2-4-8-13)15-20(16,17)11-5-9-18-10-6-11/h11,15H,1-10H2,(H2,14,19)
InChIKeyHHAAAVUQOKWDGI-UHFFFAOYSA-N
XLogP1.46
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 51.46
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-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide (CID 62047533) is 1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)C2CCOCC2)CCCCCC1.
What is the InChIKey of 1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide?
The InChIKey is HHAAAVUQOKWDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S2/c14-12(19)13(7-3-1-2-4-8-13)15-20(16,17)11-5-9-18-10-6-11/h11,15H,1-10H2,(H2,14,19).
What are the key properties of 1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide?
1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide has a molecular weight of 320.48 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylsulfonylamino)cycloheptane-1-carbothioamide is sourced from PubChem (CID 62047533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).