S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate

C16H11N3OS2 — CID 23987791

IUPACS-(1H-imidazol-2-yl) phenothiazine-10-carbothioate
SMILESO=C(Sc1ncc[nH]1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H11N3OS2/c20-16(22-15-17-9-10-18-15)19-11-5-1-3-7-13(11)21-14-8-4-2-6-12(14)19/h1-10H,(H,17,18)
InChIKeyOLZOHADSKVGRJC-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.92
Rot. Bonds1

About S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate

S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate (PubChem CID 23987791) has the molecular formula C16H11N3OS2 and a molecular weight of 325.42 g/mol. Its IUPAC name is S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate.

Molecular Properties

Compound NameS-(1H-imidazol-2-yl) phenothiazine-10-carbothioate
PubChem CID23987791
Molecular FormulaC16H11N3OS2
Molecular Weight325.42 g/mol
Exact Mass325.03
IUPAC NameS-(1H-imidazol-2-yl) phenothiazine-10-carbothioate
SMILESO=C(Sc1ncc[nH]1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H11N3OS2/c20-16(22-15-17-9-10-18-15)19-11-5-1-3-7-13(11)21-14-8-4-2-6-12(14)19/h1-10H,(H,17,18)
InChIKeyOLZOHADSKVGRJC-UHFFFAOYSA-N
XLogP4.92
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate?
The IUPAC name of S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate (CID 23987791) is S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate.
What is the SMILES notation for S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate?
The canonical SMILES for S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate is O=C(Sc1ncc[nH]1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate?
The InChIKey is OLZOHADSKVGRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS2/c20-16(22-15-17-9-10-18-15)19-11-5-1-3-7-13(11)21-14-8-4-2-6-12(14)19/h1-10H,(H,17,18).
What are the key properties of S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate?
S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate has a molecular weight of 325.42 g/mol, XLogP of 4.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate is sourced from PubChem (CID 23987791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).