(3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate

C20H16BrNO2S2 — CID 5436294

IUPAC(3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate
SMILESCc1cccc(S/C(=N/S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1
InChIInChI=1S/C20H16BrNO2S2/c1-15-6-5-9-18(14-15)25-20(16-7-3-2-4-8-16)22-26(23,24)19-12-10-17(21)11-13-19/h2-14H,1H3/b22-20+
InChIKeyBOFUPXFEXBFWCH-LSDHQDQOSA-N
MW446.39 g/mol
LogP5.69
Rot. Bonds4

About (3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate

(3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate (PubChem CID 5436294) has the molecular formula C20H16BrNO2S2 and a molecular weight of 446.39 g/mol. Its IUPAC name is (3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate.

Molecular Properties

Compound Name(3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate
PubChem CID5436294
Molecular FormulaC20H16BrNO2S2
Molecular Weight446.39 g/mol
Exact Mass444.98
IUPAC Name(3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate
SMILESCc1cccc(S/C(=N/S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1
InChIInChI=1S/C20H16BrNO2S2/c1-15-6-5-9-18(14-15)25-20(16-7-3-2-4-8-16)22-26(23,24)19-12-10-17(21)11-13-19/h2-14H,1H3/b22-20+
InChIKeyBOFUPXFEXBFWCH-LSDHQDQOSA-N
XLogP5.69
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate?
The IUPAC name of (3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate (CID 5436294) is (3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate.
What is the SMILES notation for (3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate?
The canonical SMILES for (3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate is Cc1cccc(S/C(=N/S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1.
What is the InChIKey of (3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate?
The InChIKey is BOFUPXFEXBFWCH-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H16BrNO2S2/c1-15-6-5-9-18(14-15)25-20(16-7-3-2-4-8-16)22-26(23,24)19-12-10-17(21)11-13-19/h2-14H,1H3/b22-20+.
What are the key properties of (3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate?
(3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate has a molecular weight of 446.39 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate is sourced from PubChem (CID 5436294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).