2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide

C9H10BrClN2O2S3 — CID 80577614

IUPAC2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide
SMILESNC(=S)C(NS(=O)(=O)c1cc(Cl)c(Br)s1)C1CC1
InChIInChI=1S/C9H10BrClN2O2S3/c10-8-5(11)3-6(17-8)18(14,15)13-7(9(12)16)4-1-2-4/h3-4,7,13H,1-2H2,(H2,12,16)
InChIKeyRSIJYYCGWVBAFX-UHFFFAOYSA-N
MW389.75 g/mol
LogP2.51
Rot. Bonds5

About 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide

2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide (PubChem CID 80577614) has the molecular formula C9H10BrClN2O2S3 and a molecular weight of 389.75 g/mol. Its IUPAC name is 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide.

Molecular Properties

Compound Name2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide
PubChem CID80577614
Molecular FormulaC9H10BrClN2O2S3
Molecular Weight389.75 g/mol
Exact Mass387.88
IUPAC Name2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide
SMILESNC(=S)C(NS(=O)(=O)c1cc(Cl)c(Br)s1)C1CC1
InChIInChI=1S/C9H10BrClN2O2S3/c10-8-5(11)3-6(17-8)18(14,15)13-7(9(12)16)4-1-2-4/h3-4,7,13H,1-2H2,(H2,12,16)
InChIKeyRSIJYYCGWVBAFX-UHFFFAOYSA-N
XLogP2.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 52.51
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 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide?
The IUPAC name of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide (CID 80577614) is 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide.
What is the SMILES notation for 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide?
The canonical SMILES for 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide is NC(=S)C(NS(=O)(=O)c1cc(Cl)c(Br)s1)C1CC1.
What is the InChIKey of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide?
The InChIKey is RSIJYYCGWVBAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2O2S3/c10-8-5(11)3-6(17-8)18(14,15)13-7(9(12)16)4-1-2-4/h3-4,7,13H,1-2H2,(H2,12,16).
What are the key properties of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide?
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide has a molecular weight of 389.75 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide is sourced from PubChem (CID 80577614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).