phenyl N-(4-bromophenyl)benzenecarboximidothioate

C19H14BrNS — CID 621069

IUPACphenyl N-(4-bromophenyl)benzenecarboximidothioate
SMILESBrc1ccc(/N=C(\Sc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H14BrNS/c20-16-11-13-17(14-12-16)21-19(15-7-3-1-4-8-15)22-18-9-5-2-6-10-18/h1-14H/b21-19-
InChIKeyPWDBKJQIAHMWSF-VZCXRCSSSA-N
MW368.30 g/mol
LogP6.32
Rot. Bonds3

About phenyl N-(4-bromophenyl)benzenecarboximidothioate

phenyl N-(4-bromophenyl)benzenecarboximidothioate (PubChem CID 621069) has the molecular formula C19H14BrNS and a molecular weight of 368.30 g/mol. Its IUPAC name is phenyl N-(4-bromophenyl)benzenecarboximidothioate.

Molecular Properties

Compound Namephenyl N-(4-bromophenyl)benzenecarboximidothioate
PubChem CID621069
Molecular FormulaC19H14BrNS
Molecular Weight368.30 g/mol
Exact Mass367.00
IUPAC Namephenyl N-(4-bromophenyl)benzenecarboximidothioate
SMILESBrc1ccc(/N=C(\Sc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H14BrNS/c20-16-11-13-17(14-12-16)21-19(15-7-3-1-4-8-15)22-18-9-5-2-6-10-18/h1-14H/b21-19-
InChIKeyPWDBKJQIAHMWSF-VZCXRCSSSA-N
XLogP6.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.30
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 phenyl N-(4-bromophenyl)benzenecarboximidothioate?
The IUPAC name of phenyl N-(4-bromophenyl)benzenecarboximidothioate (CID 621069) is phenyl N-(4-bromophenyl)benzenecarboximidothioate.
What is the SMILES notation for phenyl N-(4-bromophenyl)benzenecarboximidothioate?
The canonical SMILES for phenyl N-(4-bromophenyl)benzenecarboximidothioate is Brc1ccc(/N=C(\Sc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of phenyl N-(4-bromophenyl)benzenecarboximidothioate?
The InChIKey is PWDBKJQIAHMWSF-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H14BrNS/c20-16-11-13-17(14-12-16)21-19(15-7-3-1-4-8-15)22-18-9-5-2-6-10-18/h1-14H/b21-19-.
What are the key properties of phenyl N-(4-bromophenyl)benzenecarboximidothioate?
phenyl N-(4-bromophenyl)benzenecarboximidothioate has a molecular weight of 368.30 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-bromophenyl)benzenecarboximidothioate is sourced from PubChem (CID 621069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).