2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide

C12H13BrCl2N2O2S2 — CID 62957295

IUPAC2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
SMILESNC(=S)C1CCCC1NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H13BrCl2N2O2S2/c13-6-4-8(14)11(9(15)5-6)21(18,19)17-10-3-1-2-7(10)12(16)20/h4-5,7,10,17H,1-3H2,(H2,16,20)
InChIKeyUDQVABTVLGETAX-UHFFFAOYSA-N
MW432.19 g/mol
LogP3.49
Rot. Bonds4

About 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide

2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide (PubChem CID 62957295) has the molecular formula C12H13BrCl2N2O2S2 and a molecular weight of 432.19 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
PubChem CID62957295
Molecular FormulaC12H13BrCl2N2O2S2
Molecular Weight432.19 g/mol
Exact Mass429.90
IUPAC Name2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
SMILESNC(=S)C1CCCC1NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H13BrCl2N2O2S2/c13-6-4-8(14)11(9(15)5-6)21(18,19)17-10-3-1-2-7(10)12(16)20/h4-5,7,10,17H,1-3H2,(H2,16,20)
InChIKeyUDQVABTVLGETAX-UHFFFAOYSA-N
XLogP3.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.19
LogP ≤ 53.49
H-Bond Donors ≤ 52
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 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide?
The IUPAC name of 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide (CID 62957295) is 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide.
What is the SMILES notation for 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide?
The canonical SMILES for 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide is NC(=S)C1CCCC1NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide?
The InChIKey is UDQVABTVLGETAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2N2O2S2/c13-6-4-8(14)11(9(15)5-6)21(18,19)17-10-3-1-2-7(10)12(16)20/h4-5,7,10,17H,1-3H2,(H2,16,20).
What are the key properties of 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide?
2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide has a molecular weight of 432.19 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide is sourced from PubChem (CID 62957295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).