benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate

C21H20N4OS — CID 10904899

IUPACbenzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate
SMILESO=C(NN/C(=N/c1ccccc1)SCc1ccccc1)Nc1ccccc1
InChIInChI=1S/C21H20N4OS/c26-20(22-18-12-6-2-7-13-18)24-25-21(23-19-14-8-3-9-15-19)27-16-17-10-4-1-5-11-17/h1-15H,16H2,(H,23,25)(H2,22,24,26)
InChIKeyWHLNJJKEBWGQDG-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.93
Rot. Bonds4

About benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate

benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate (PubChem CID 10904899) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate
PubChem CID10904899
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Namebenzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate
SMILESO=C(NN/C(=N/c1ccccc1)SCc1ccccc1)Nc1ccccc1
InChIInChI=1S/C21H20N4OS/c26-20(22-18-12-6-2-7-13-18)24-25-21(23-19-14-8-3-9-15-19)27-16-17-10-4-1-5-11-17/h1-15H,16H2,(H,23,25)(H2,22,24,26)
InChIKeyWHLNJJKEBWGQDG-UHFFFAOYSA-N
XLogP4.93
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate?
The IUPAC name of benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate (CID 10904899) is benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate.
What is the SMILES notation for benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate?
The canonical SMILES for benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate is O=C(NN/C(=N/c1ccccc1)SCc1ccccc1)Nc1ccccc1.
What is the InChIKey of benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate?
The InChIKey is WHLNJJKEBWGQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c26-20(22-18-12-6-2-7-13-18)24-25-21(23-19-14-8-3-9-15-19)27-16-17-10-4-1-5-11-17/h1-15H,16H2,(H,23,25)(H2,22,24,26).
What are the key properties of benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate?
benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate has a molecular weight of 376.49 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-phenyl-N-(phenylcarbamoylamino)carbamimidothioate is sourced from PubChem (CID 10904899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).