S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate

C23H21N3O3S — CID 56529461

IUPACS-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-26(2)23(29)30-20-14-12-19(13-15-20)25-22(28)17-8-10-18(11-9-17)24-21(27)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,24,27)(H,25,28)
InChIKeyIJUXKZLKYKNKJJ-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.96
Rot. Bonds5

About S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529461) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529461
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameS-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-26(2)23(29)30-20-14-12-19(13-15-20)25-22(28)17-8-10-18(11-9-17)24-21(27)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,24,27)(H,25,28)
InChIKeyIJUXKZLKYKNKJJ-UHFFFAOYSA-N
XLogP4.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533146
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529932
(4-benzamidophenyl)carbamic acid
CID 18543096
S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529826
4-benzamido-N-ethylbenzamide
CID 17153265
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
N-[4-[2-(dimethylamino)ethylamino]phenyl]-4-phenylsulfanylbenzamide;ethane
CID 142931440
molecular hydrogen;N-phenylbenzamide
CID 145238042
S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56544298
S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529745
2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid
CID 166899609

Frequently Asked Questions

What is the IUPAC name of S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate (CID 56529461) is S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is IJUXKZLKYKNKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-26(2)23(29)30-20-14-12-19(13-15-20)25-22(28)17-8-10-18(11-9-17)24-21(27)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,24,27)(H,25,28).
What are the key properties of S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 419.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).