3-bromothiophene-2-carbothioamide

C5H4BrNS2 — CID 2740366

IUPAC3-bromothiophene-2-carbothioamide
SMILESNC(=S)c1sccc1Br
InChIInChI=1S/C5H4BrNS2/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H2,7,8)
InChIKeyLJHCNGDJUDDXLP-UHFFFAOYSA-N
MW222.13 g/mol
LogP2.14
Rot. Bonds1

About 3-bromothiophene-2-carbothioamide

3-bromothiophene-2-carbothioamide (PubChem CID 2740366) has the molecular formula C5H4BrNS2 and a molecular weight of 222.13 g/mol. Its IUPAC name is 3-bromothiophene-2-carbothioamide.

Molecular Properties

Compound Name3-bromothiophene-2-carbothioamide
PubChem CID2740366
Molecular FormulaC5H4BrNS2
Molecular Weight222.13 g/mol
Exact Mass220.90
IUPAC Name3-bromothiophene-2-carbothioamide
SMILESNC(=S)c1sccc1Br
InChIInChI=1S/C5H4BrNS2/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H2,7,8)
InChIKeyLJHCNGDJUDDXLP-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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Related Compounds

2-Thiophenecarbothioamide
CID 737237
(5-Bromothiophen-2-yl)methanamine
CID 23130577
(4-Bromothiophen-2-yl)methanamine
CID 42282037
(5-Bromothiophen-2-yl)methanamine hydrochloride
CID 42888202
(4-Bromothiophen-2-yl)methanamine hydrochloride
CID 44118266
(3-Bromothiophen-2-yl)methanamine
CID 47002497
2-(3-Bromothiophen-2-yl)ethan-1-amine
CID 61727460
4-Bromothiophene-2-carbothioamide
CID 43140158
5-(Methylsulfanyl)thiophene-2-carbothioamide
CID 154747066
1-(3-Bromothiophen-2-yl)-2,2,2-trifluoroethan-1-amine
CID 79016026
1-(3-Bromothiophen-2-yl)-2,2-difluoroethan-1-amine
CID 103947145
2-(3-Bromothiophen-2-yl)-2-fluoroethan-1-amine
CID 112562654

Frequently Asked Questions

What is the IUPAC name of 3-bromothiophene-2-carbothioamide?
The IUPAC name of 3-bromothiophene-2-carbothioamide (CID 2740366) is 3-bromothiophene-2-carbothioamide.
What is the SMILES notation for 3-bromothiophene-2-carbothioamide?
The canonical SMILES for 3-bromothiophene-2-carbothioamide is NC(=S)c1sccc1Br.
What is the InChIKey of 3-bromothiophene-2-carbothioamide?
The InChIKey is LJHCNGDJUDDXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNS2/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H2,7,8).
What are the key properties of 3-bromothiophene-2-carbothioamide?
3-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 3-bromothiophene-2-carbothioamide is sourced from PubChem (CID 2740366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).