carbamothioyl-phenyl-phenyliminoazanium

C13H12N3S+ — CID 91072941

IUPACcarbamothioyl-phenyl-phenyliminoazanium
SMILESNC(=S)/[N+](=N\c1ccccc1)c1ccccc1
InChIInChI=1S/C13H11N3S/c14-13(17)16(12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H,(H-,14,17)/p+1/b16-15-
InChIKeyQRDVSFWBZLDSDA-NXVVXOECSA-O
MW242.33 g/mol
LogP3.36
Rot. Bonds2

About carbamothioyl-phenyl-phenyliminoazanium

carbamothioyl-phenyl-phenyliminoazanium (PubChem CID 91072941) has the molecular formula C13H12N3S+ and a molecular weight of 242.33 g/mol. Its IUPAC name is carbamothioyl-phenyl-phenyliminoazanium.

Molecular Properties

Compound Namecarbamothioyl-phenyl-phenyliminoazanium
PubChem CID91072941
Molecular FormulaC13H12N3S+
Molecular Weight242.33 g/mol
Exact Mass242.07
IUPAC Namecarbamothioyl-phenyl-phenyliminoazanium
SMILESNC(=S)/[N+](=N\c1ccccc1)c1ccccc1
InChIInChI=1S/C13H11N3S/c14-13(17)16(12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H,(H-,14,17)/p+1/b16-15-
InChIKeyQRDVSFWBZLDSDA-NXVVXOECSA-O
XLogP3.36
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamothioyl-phenyl-phenyliminoazanium?
The IUPAC name of carbamothioyl-phenyl-phenyliminoazanium (CID 91072941) is carbamothioyl-phenyl-phenyliminoazanium.
What is the SMILES notation for carbamothioyl-phenyl-phenyliminoazanium?
The canonical SMILES for carbamothioyl-phenyl-phenyliminoazanium is NC(=S)/[N+](=N\c1ccccc1)c1ccccc1.
What is the InChIKey of carbamothioyl-phenyl-phenyliminoazanium?
The InChIKey is QRDVSFWBZLDSDA-NXVVXOECSA-O. The full InChI is InChI=1S/C13H11N3S/c14-13(17)16(12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H,(H-,14,17)/p+1/b16-15-.
What are the key properties of carbamothioyl-phenyl-phenyliminoazanium?
carbamothioyl-phenyl-phenyliminoazanium has a molecular weight of 242.33 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioyl-phenyl-phenyliminoazanium is sourced from PubChem (CID 91072941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).