benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate

C23H24N4OS — CID 10927602

IUPACbenzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate
SMILESCc1ccc(/N=C(/NNC(=O)Nc2ccc(C)cc2)SCc2ccccc2)cc1
InChIInChI=1S/C23H24N4OS/c1-17-8-12-20(13-9-17)24-22(28)26-27-23(25-21-14-10-18(2)11-15-21)29-16-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H,25,27)(H2,24,26,28)
InChIKeyBDZWKRVMTVZFOF-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.55
Rot. Bonds4

About benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate

benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate (PubChem CID 10927602) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate
PubChem CID10927602
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Namebenzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate
SMILESCc1ccc(/N=C(/NNC(=O)Nc2ccc(C)cc2)SCc2ccccc2)cc1
InChIInChI=1S/C23H24N4OS/c1-17-8-12-20(13-9-17)24-22(28)26-27-23(25-21-14-10-18(2)11-15-21)29-16-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H,25,27)(H2,24,26,28)
InChIKeyBDZWKRVMTVZFOF-UHFFFAOYSA-N
XLogP5.55
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.55
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'}

Analyze benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
2-[4-[[N'-(4-methylphenyl)-N-phenylcarbamimidoyl]amino]phenyl]acetamide
CID 100967758
S-benzyl N-phenylcarbamothioate
CID 11459176
2-bromo-N-(4-methylphenyl)-3-phenylpropanamide
CID 43845154
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
2-acetyl-3-hydroxy-N,N'-bis(4-methylphenyl)but-2-enimidamide
CID 150785821
benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 140521534
1-(4-bromophenyl)-3-(3-phenylpropanoylamino)urea
CID 24818621
1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)urea
CID 64794146
4-[(4-methylphenyl)carbamoylamino]-N-phenylbenzamide
CID 143832330
[3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 5067376
1-(2-bromo-5-methylphenyl)-3-phenylurea
CID 82707314

Frequently Asked Questions

What is the IUPAC name of benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate?
The IUPAC name of benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate (CID 10927602) is benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate?
The canonical SMILES for benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate is Cc1ccc(/N=C(/NNC(=O)Nc2ccc(C)cc2)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate?
The InChIKey is BDZWKRVMTVZFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-17-8-12-20(13-9-17)24-22(28)26-27-23(25-21-14-10-18(2)11-15-21)29-16-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H,25,27)(H2,24,26,28).
What are the key properties of benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate?
benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate has a molecular weight of 404.54 g/mol, XLogP of 5.55, 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-[(4-methylphenyl)carbamoylamino]carbamimidothioate is sourced from PubChem (CID 10927602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).