4-bromo-2-chlorobenzenecarbothioamide

C7H5BrClNS — CID 45040711

IUPAC4-bromo-2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1Cl
InChIInChI=1S/C7H5BrClNS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
InChIKeyBHRJGRJPKSECRF-UHFFFAOYSA-N
MW250.55 g/mol
LogP2.74
Rot. Bonds1

About 4-bromo-2-chlorobenzenecarbothioamide

4-bromo-2-chlorobenzenecarbothioamide (PubChem CID 45040711) has the molecular formula C7H5BrClNS and a molecular weight of 250.55 g/mol. Its IUPAC name is 4-bromo-2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-chlorobenzenecarbothioamide
PubChem CID45040711
Molecular FormulaC7H5BrClNS
Molecular Weight250.55 g/mol
Exact Mass248.90
IUPAC Name4-bromo-2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1Cl
InChIInChI=1S/C7H5BrClNS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
InChIKeyBHRJGRJPKSECRF-UHFFFAOYSA-N
XLogP2.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.55
LogP ≤ 52.74
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 4-bromo-2-chlorobenzenecarbothioamide?
The IUPAC name of 4-bromo-2-chlorobenzenecarbothioamide (CID 45040711) is 4-bromo-2-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-chlorobenzenecarbothioamide?
The canonical SMILES for 4-bromo-2-chlorobenzenecarbothioamide is NC(=S)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chlorobenzenecarbothioamide?
The InChIKey is BHRJGRJPKSECRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11).
What are the key properties of 4-bromo-2-chlorobenzenecarbothioamide?
4-bromo-2-chlorobenzenecarbothioamide has a molecular weight of 250.55 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chlorobenzenecarbothioamide is sourced from PubChem (CID 45040711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).