S-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate

C17H13N3OS2 — CID 700626

IUPACS-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate
SMILESCn1ccnc1SC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H13N3OS2/c1-19-11-10-18-16(19)23-17(21)20-12-6-2-4-8-14(12)22-15-9-5-3-7-13(15)20/h2-11H,1H3
InChIKeyPWJBCPVCTBYOBO-UHFFFAOYSA-N
MW339.45 g/mol
LogP4.94
Rot. Bonds1

About S-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate

S-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate (PubChem CID 700626) has the molecular formula C17H13N3OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is S-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate.

Molecular Properties

Compound NameS-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate
PubChem CID700626
Molecular FormulaC17H13N3OS2
Molecular Weight339.45 g/mol
Exact Mass339.05
IUPAC NameS-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate
SMILESCn1ccnc1SC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H13N3OS2/c1-19-11-10-18-16(19)23-17(21)20-12-6-2-4-8-14(12)22-15-9-5-3-7-13(15)20/h2-11H,1H3
InChIKeyPWJBCPVCTBYOBO-UHFFFAOYSA-N
XLogP4.94
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate?
The IUPAC name of S-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate (CID 700626) is S-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate.
What is the SMILES notation for S-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate?
The canonical SMILES for S-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate is Cn1ccnc1SC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of S-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate?
The InChIKey is PWJBCPVCTBYOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS2/c1-19-11-10-18-16(19)23-17(21)20-12-6-2-4-8-14(12)22-15-9-5-3-7-13(15)20/h2-11H,1H3.
What are the key properties of S-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate?
S-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate has a molecular weight of 339.45 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-methylimidazol-2-yl) phenothiazine-10-carbothioate is sourced from PubChem (CID 700626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).