3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine

C14H15N2PS — CID 3067922

IUPAC3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine
SMILESS=P1(c2ccccc2)CNc2ccccc2NC1
InChIInChI=1S/C14H15N2PS/c18-17(12-6-2-1-3-7-12)10-15-13-8-4-5-9-14(13)16-11-17/h1-9,15-16H,10-11H2
InChIKeyRRHDWIFMDKEMPL-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.24
Rot. Bonds1

About 3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine

3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine (PubChem CID 3067922) has the molecular formula C14H15N2PS and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine.

Molecular Properties

Compound Name3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine
PubChem CID3067922
Molecular FormulaC14H15N2PS
Molecular Weight274.33 g/mol
Exact Mass274.07
IUPAC Name3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine
SMILESS=P1(c2ccccc2)CNc2ccccc2NC1
InChIInChI=1S/C14H15N2PS/c18-17(12-6-2-1-3-7-12)10-15-13-8-4-5-9-14(13)16-11-17/h1-9,15-16H,10-11H2
InChIKeyRRHDWIFMDKEMPL-UHFFFAOYSA-N
XLogP3.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine?
The IUPAC name of 3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine (CID 3067922) is 3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine.
What is the SMILES notation for 3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine?
The canonical SMILES for 3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine is S=P1(c2ccccc2)CNc2ccccc2NC1.
What is the InChIKey of 3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine?
The InChIKey is RRHDWIFMDKEMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2PS/c18-17(12-6-2-1-3-7-12)10-15-13-8-4-5-9-14(13)16-11-17/h1-9,15-16H,10-11H2.
What are the key properties of 3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine?
3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine has a molecular weight of 274.33 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine is sourced from PubChem (CID 3067922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).