2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid

C9H7BrClNO2S2 — CID 3032598

IUPAC2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid
SMILESO=C(O)CSC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H7BrClNO2S2/c10-6-2-1-5(3-7(6)11)12-9(15)16-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)
InChIKeyFCQGJANXKOTFSA-UHFFFAOYSA-N
MW340.65 g/mol
LogP3.62
Rot. Bonds3

About 2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid

2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid (PubChem CID 3032598) has the molecular formula C9H7BrClNO2S2 and a molecular weight of 340.65 g/mol. Its IUPAC name is 2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid
PubChem CID3032598
Molecular FormulaC9H7BrClNO2S2
Molecular Weight340.65 g/mol
Exact Mass338.88
IUPAC Name2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid
SMILESO=C(O)CSC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H7BrClNO2S2/c10-6-2-1-5(3-7(6)11)12-9(15)16-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)
InChIKeyFCQGJANXKOTFSA-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.65
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid (CID 3032598) is 2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid is O=C(O)CSC(=S)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid?
The InChIKey is FCQGJANXKOTFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO2S2/c10-6-2-1-5(3-7(6)11)12-9(15)16-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14).
What are the key properties of 2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid?
2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid has a molecular weight of 340.65 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-chlorophenyl)carbamothioylsulfanyl]acetic acid is sourced from PubChem (CID 3032598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).