4-bromothiophene-2-carbothioamide

C5H4BrNS2 — CID 43140158

IUPAC4-bromothiophene-2-carbothioamide
SMILESNC(=S)c1cc(Br)cs1
InChIInChI=1S/C5H4BrNS2/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H2,7,8)
InChIKeyNCTSBNPWZRWXBI-UHFFFAOYSA-N
MW222.13 g/mol
LogP2.14
Rot. Bonds1

About 4-bromothiophene-2-carbothioamide

4-bromothiophene-2-carbothioamide (PubChem CID 43140158) has the molecular formula C5H4BrNS2 and a molecular weight of 222.13 g/mol. Its IUPAC name is 4-bromothiophene-2-carbothioamide.

Molecular Properties

Compound Name4-bromothiophene-2-carbothioamide
PubChem CID43140158
Molecular FormulaC5H4BrNS2
Molecular Weight222.13 g/mol
Exact Mass220.90
IUPAC Name4-bromothiophene-2-carbothioamide
SMILESNC(=S)c1cc(Br)cs1
InChIInChI=1S/C5H4BrNS2/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H2,7,8)
InChIKeyNCTSBNPWZRWXBI-UHFFFAOYSA-N
XLogP2.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-bromothiophene-2-carbothioamide?
The IUPAC name of 4-bromothiophene-2-carbothioamide (CID 43140158) is 4-bromothiophene-2-carbothioamide.
What is the SMILES notation for 4-bromothiophene-2-carbothioamide?
The canonical SMILES for 4-bromothiophene-2-carbothioamide is NC(=S)c1cc(Br)cs1.
What is the InChIKey of 4-bromothiophene-2-carbothioamide?
The InChIKey is NCTSBNPWZRWXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNS2/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H2,7,8).
What are the key properties of 4-bromothiophene-2-carbothioamide?
4-bromothiophene-2-carbothioamide has a molecular weight of 222.13 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromothiophene-2-carbothioamide is sourced from PubChem (CID 43140158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).