sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate

C40H40ClN4NaO2S2 — CID 159810560

About sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate

sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate (PubChem CID 159810560) has the molecular formula C40H40ClN4NaO2S2 and a molecular weight of 731.36 g/mol. Its IUPAC name is sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate.

Molecular Properties

• Compound Name: sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate
• PubChem CID: 159810560
• Molecular Formula: C40H40ClN4NaO2S2
• Molecular Weight: 731.36 g/mol
• Exact Mass: 730.22
• IUPAC Name: sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate
• SMILES: C=C1N(C)c2ccccc2C1(C)C.CN1/C(=C\C(=S)NC(=O)c2ccccc2)C(C)(C)c2ccccc21.N#C[S-].O=C(Cl)c1ccccc1.[Na+]
• InChI: InChI=1S/C20H20N2OS.C12H15N.C7H5ClO.CHNS.Na/c1-20(2)15-11-7-8-12-16(15)22(3)17(20)13-18(24)21-19(23)14-9-5-4-6-10-14;1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;8-7(9)6-4-2-1-3-5-6;2-1-3;/h4-13H,1-3H3,(H,21,23,24);5-8H,1H2,2-4H3;1-5H;3H;/q;;;;+1/p-1/b17-13-
• InChIKey: NKYUSWAVMCNOEA-NMVMQANNSA-M
• XLogP: 6.07
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.36
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate?

The IUPAC name of sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate (CID 159810560) is sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate.

What is the SMILES notation for sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate?

The canonical SMILES for sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate is C=C1N(C)c2ccccc2C1(C)C.CN1/C(=C\C(=S)NC(=O)c2ccccc2)C(C)(C)c2ccccc21.N#C[S-].O=C(Cl)c1ccccc1.[Na+].

What is the InChIKey of sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate?

The InChIKey is NKYUSWAVMCNOEA-NMVMQANNSA-M. The full InChI is InChI=1S/C20H20N2OS.C12H15N.C7H5ClO.CHNS.Na/c1-20(2)15-11-7-8-12-16(15)22(3)17(20)13-18(24)21-19(23)14-9-5-4-6-10-14;1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;8-7(9)6-4-2-1-3-5-6;2-1-3;/h4-13H,1-3H3,(H,21,23,24);5-8H,1H2,2-4H3;1-5H;3H;/q;;;;+1/p-1/b17-13-;;;;.

What are the key properties of sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate?

sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate has a molecular weight of 731.36 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate is sourced from PubChem (CID 159810560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).