[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate

C15H12BrN3O2S — CID 1001880

IUPAC[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
SMILESNC(=S)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C15H12BrN3O2S/c16-12-6-7-13(11(8-12)9-18-19-15(17)22)21-14(20)10-4-2-1-3-5-10/h1-9H,(H3,17,19,22)
InChIKeyDXDKWXLSAGJSRJ-UHFFFAOYSA-N
MW378.25 g/mol
LogP2.84
Rot. Bonds4

About [4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate

[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate (PubChem CID 1001880) has the molecular formula C15H12BrN3O2S and a molecular weight of 378.25 g/mol. Its IUPAC name is [4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
PubChem CID1001880
Molecular FormulaC15H12BrN3O2S
Molecular Weight378.25 g/mol
Exact Mass376.98
IUPAC Name[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
SMILESNC(=S)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C15H12BrN3O2S/c16-12-6-7-13(11(8-12)9-18-19-15(17)22)21-14(20)10-4-2-1-3-5-10/h1-9H,(H3,17,19,22)
InChIKeyDXDKWXLSAGJSRJ-UHFFFAOYSA-N
XLogP2.84
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 6108948
[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
CID 125115444
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 57368044
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4638286
[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3395615
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474
[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3300833
[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5061041

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate?
The IUPAC name of [4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate (CID 1001880) is [4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate?
The canonical SMILES for [4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate is NC(=S)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate?
The InChIKey is DXDKWXLSAGJSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2S/c16-12-6-7-13(11(8-12)9-18-19-15(17)22)21-14(20)10-4-2-1-3-5-10/h1-9H,(H3,17,19,22).
What are the key properties of [4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate?
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate has a molecular weight of 378.25 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 1001880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).