5-bromo-N-methylthiophene-2-carbothioamide

C6H6BrNS2 — CID 116827670

IUPAC5-bromo-N-methylthiophene-2-carbothioamide
SMILESCNC(=S)c1ccc(Br)s1
InChIInChI=1S/C6H6BrNS2/c1-8-6(9)4-2-3-5(7)10-4/h2-3H,1H3,(H,8,9)
InChIKeyMXQDAVNEBXLBLK-UHFFFAOYSA-N
MW236.16 g/mol
LogP2.41
Rot. Bonds1

About 5-bromo-N-methylthiophene-2-carbothioamide

5-bromo-N-methylthiophene-2-carbothioamide (PubChem CID 116827670) has the molecular formula C6H6BrNS2 and a molecular weight of 236.16 g/mol. Its IUPAC name is 5-bromo-N-methylthiophene-2-carbothioamide.

Molecular Properties

Compound Name5-bromo-N-methylthiophene-2-carbothioamide
PubChem CID116827670
Molecular FormulaC6H6BrNS2
Molecular Weight236.16 g/mol
Exact Mass234.91
IUPAC Name5-bromo-N-methylthiophene-2-carbothioamide
SMILESCNC(=S)c1ccc(Br)s1
InChIInChI=1S/C6H6BrNS2/c1-8-6(9)4-2-3-5(7)10-4/h2-3H,1H3,(H,8,9)
InChIKeyMXQDAVNEBXLBLK-UHFFFAOYSA-N
XLogP2.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methylthiophene-2-carbothioamide?
The IUPAC name of 5-bromo-N-methylthiophene-2-carbothioamide (CID 116827670) is 5-bromo-N-methylthiophene-2-carbothioamide.
What is the SMILES notation for 5-bromo-N-methylthiophene-2-carbothioamide?
The canonical SMILES for 5-bromo-N-methylthiophene-2-carbothioamide is CNC(=S)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-methylthiophene-2-carbothioamide?
The InChIKey is MXQDAVNEBXLBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNS2/c1-8-6(9)4-2-3-5(7)10-4/h2-3H,1H3,(H,8,9).
What are the key properties of 5-bromo-N-methylthiophene-2-carbothioamide?
5-bromo-N-methylthiophene-2-carbothioamide has a molecular weight of 236.16 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methylthiophene-2-carbothioamide is sourced from PubChem (CID 116827670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).