(C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate

C16H16N2S2 — CID 12592908

IUPAC(C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate
SMILESC/C(=N\c1ccccc1)SS/C(C)=N/c1ccccc1
InChIInChI=1S/C16H16N2S2/c1-13(17-15-9-5-3-6-10-15)19-20-14(2)18-16-11-7-4-8-12-16/h3-12H,1-2H3/b17-13+,18-14+
InChIKeyIAUBOYLUMPDRMH-HBKJEHTGSA-N
MW300.45 g/mol
LogP5.87
Rot. Bonds2

About (C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate

(C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate (PubChem CID 12592908) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is (C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate.

Molecular Properties

Compound Name(C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate
PubChem CID12592908
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC Name(C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate
SMILESC/C(=N\c1ccccc1)SS/C(C)=N/c1ccccc1
InChIInChI=1S/C16H16N2S2/c1-13(17-15-9-5-3-6-10-15)19-20-14(2)18-16-11-7-4-8-12-16/h3-12H,1-2H3/b17-13+,18-14+
InChIKeyIAUBOYLUMPDRMH-HBKJEHTGSA-N
XLogP5.87
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate?
The IUPAC name of (C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate (CID 12592908) is (C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate.
What is the SMILES notation for (C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate?
The canonical SMILES for (C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate is C/C(=N\c1ccccc1)SS/C(C)=N/c1ccccc1.
What is the InChIKey of (C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate?
The InChIKey is IAUBOYLUMPDRMH-HBKJEHTGSA-N. The full InChI is InChI=1S/C16H16N2S2/c1-13(17-15-9-5-3-6-10-15)19-20-14(2)18-16-11-7-4-8-12-16/h3-12H,1-2H3/b17-13+,18-14+.
What are the key properties of (C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate?
(C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate has a molecular weight of 300.45 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (C-methyl-N-phenylcarbonimidoyl)sulfanyl N-phenylethanimidothioate is sourced from PubChem (CID 12592908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).