1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide

C11H20N2O4S3 — CID 62083882

IUPAC1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C2CCS(=O)(=O)CC2)CCCC1
InChIInChI=1S/C11H20N2O4S3/c12-10(18)11(5-1-2-6-11)13-20(16,17)9-3-7-19(14,15)8-4-9/h9,13H,1-8H2,(H2,12,18)
InChIKeyCJEMHLPIDHFMPS-UHFFFAOYSA-N
MW340.49 g/mol
LogP0.08
Rot. Bonds4

About 1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide

1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide (PubChem CID 62083882) has the molecular formula C11H20N2O4S3 and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide
PubChem CID62083882
Molecular FormulaC11H20N2O4S3
Molecular Weight340.49 g/mol
Exact Mass340.06
IUPAC Name1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C2CCS(=O)(=O)CC2)CCCC1
InChIInChI=1S/C11H20N2O4S3/c12-10(18)11(5-1-2-6-11)13-20(16,17)9-3-7-19(14,15)8-4-9/h9,13H,1-8H2,(H2,12,18)
InChIKeyCJEMHLPIDHFMPS-UHFFFAOYSA-N
XLogP0.08
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide (CID 62083882) is 1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)C2CCS(=O)(=O)CC2)CCCC1.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide?
The InChIKey is CJEMHLPIDHFMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S3/c12-10(18)11(5-1-2-6-11)13-20(16,17)9-3-7-19(14,15)8-4-9/h9,13H,1-8H2,(H2,12,18).
What are the key properties of 1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide?
1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide has a molecular weight of 340.49 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)sulfonylamino]cyclopentane-1-carbothioamide is sourced from PubChem (CID 62083882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).