(2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate

C9H7BrN3O2S- — CID 6178972

IUPAC(2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate
SMILESNC(=S)N/N=C(/C(=O)[O-])c1ccccc1Br
InChIInChI=1S/C9H8BrN3O2S/c10-6-4-2-1-3-5(6)7(8(14)15)12-13-9(11)16/h1-4H,(H,14,15)(H3,11,13,16)/p-1/b12-7+
InChIKeyRMQXFHGPLSGVOM-KPKJPENVSA-M
MW301.15 g/mol
LogP-0.26
Rot. Bonds3

About (2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate

(2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate (PubChem CID 6178972) has the molecular formula C9H7BrN3O2S- and a molecular weight of 301.15 g/mol. Its IUPAC name is (2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate.

Molecular Properties

Compound Name(2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate
PubChem CID6178972
Molecular FormulaC9H7BrN3O2S-
Molecular Weight301.15 g/mol
Exact Mass299.94
IUPAC Name(2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate
SMILESNC(=S)N/N=C(/C(=O)[O-])c1ccccc1Br
InChIInChI=1S/C9H8BrN3O2S/c10-6-4-2-1-3-5(6)7(8(14)15)12-13-9(11)16/h1-4H,(H,14,15)(H3,11,13,16)/p-1/b12-7+
InChIKeyRMQXFHGPLSGVOM-KPKJPENVSA-M
XLogP-0.26
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 5-0.26
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate?
The IUPAC name of (2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate (CID 6178972) is (2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate.
What is the SMILES notation for (2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate?
The canonical SMILES for (2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate is NC(=S)N/N=C(/C(=O)[O-])c1ccccc1Br.
What is the InChIKey of (2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate?
The InChIKey is RMQXFHGPLSGVOM-KPKJPENVSA-M. The full InChI is InChI=1S/C9H8BrN3O2S/c10-6-4-2-1-3-5(6)7(8(14)15)12-13-9(11)16/h1-4H,(H,14,15)(H3,11,13,16)/p-1/b12-7+.
What are the key properties of (2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate?
(2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate has a molecular weight of 301.15 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-bromophenyl)-2-(carbamothioylhydrazinylidene)acetate is sourced from PubChem (CID 6178972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).