benzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate

C22H22N4OS — CID 15471362

IUPACbenzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate
SMILESCc1ccc(/N=C(/NNC(=O)Nc2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C22H22N4OS/c1-17-12-14-20(15-13-17)24-22(28-16-18-8-4-2-5-9-18)26-25-21(27)23-19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,24,26)(H2,23,25,27)
InChIKeyBGQZIBGWFYOIOD-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.24
Rot. Bonds4

About benzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate

benzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate (PubChem CID 15471362) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is benzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate
PubChem CID15471362
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Namebenzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate
SMILESCc1ccc(/N=C(/NNC(=O)Nc2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C22H22N4OS/c1-17-12-14-20(15-13-17)24-22(28-16-18-8-4-2-5-9-18)26-25-21(27)23-19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,24,26)(H2,23,25,27)
InChIKeyBGQZIBGWFYOIOD-UHFFFAOYSA-N
XLogP5.24
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.24
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'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate?
The IUPAC name of benzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate (CID 15471362) is benzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate.
What is the SMILES notation for benzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate?
The canonical SMILES for benzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate is Cc1ccc(/N=C(/NNC(=O)Nc2ccccc2)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate?
The InChIKey is BGQZIBGWFYOIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-17-12-14-20(15-13-17)24-22(28-16-18-8-4-2-5-9-18)26-25-21(27)23-19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,24,26)(H2,23,25,27).
What are the key properties of benzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate?
benzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate has a molecular weight of 390.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-(4-methylphenyl)-N-(phenylcarbamoylamino)carbamimidothioate is sourced from PubChem (CID 15471362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).