3-bromobenzenecarbothioamide

C7H6BrNS — CID 2757186

IUPAC3-bromobenzenecarbothioamide
SMILESNC(=S)c1cccc(Br)c1
InChIInChI=1S/C7H6BrNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
InChIKeyYCFFEUUASMKLDX-UHFFFAOYSA-N
MW216.10 g/mol
LogP2.08
Rot. Bonds1

About 3-bromobenzenecarbothioamide

3-bromobenzenecarbothioamide (PubChem CID 2757186) has the molecular formula C7H6BrNS and a molecular weight of 216.10 g/mol. Its IUPAC name is 3-bromobenzenecarbothioamide.

Molecular Properties

Compound Name3-bromobenzenecarbothioamide
PubChem CID2757186
Molecular FormulaC7H6BrNS
Molecular Weight216.10 g/mol
Exact Mass214.94
IUPAC Name3-bromobenzenecarbothioamide
SMILESNC(=S)c1cccc(Br)c1
InChIInChI=1S/C7H6BrNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
InChIKeyYCFFEUUASMKLDX-UHFFFAOYSA-N
XLogP2.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.10
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-bromobenzenecarbothioamide?
The IUPAC name of 3-bromobenzenecarbothioamide (CID 2757186) is 3-bromobenzenecarbothioamide.
What is the SMILES notation for 3-bromobenzenecarbothioamide?
The canonical SMILES for 3-bromobenzenecarbothioamide is NC(=S)c1cccc(Br)c1.
What is the InChIKey of 3-bromobenzenecarbothioamide?
The InChIKey is YCFFEUUASMKLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10).
What are the key properties of 3-bromobenzenecarbothioamide?
3-bromobenzenecarbothioamide has a molecular weight of 216.10 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzenecarbothioamide is sourced from PubChem (CID 2757186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).