methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate

C24H23N3O3S2 — CID 19316658

IUPACmethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1cccc(NC(=S)Nc2ccc(C)cc2)c1
InChIInChI=1S/C24H23N3O3S2/c1-16-10-12-17(13-11-16)25-24(31)26-18-6-5-7-19(14-18)32-15-22(28)27-21-9-4-3-8-20(21)23(29)30-2/h3-14H,15H2,1-2H3,(H,27,28)(H2,25,26,31)
InChIKeyKSFYAIFNWZWFJV-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.32
Rot. Bonds7

About methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 19316658) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate
PubChem CID19316658
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC Namemethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1cccc(NC(=S)Nc2ccc(C)cc2)c1
InChIInChI=1S/C24H23N3O3S2/c1-16-10-12-17(13-11-16)25-24(31)26-18-6-5-7-19(14-18)32-15-22(28)27-21-9-4-3-8-20(21)23(29)30-2/h3-14H,15H2,1-2H3,(H,27,28)(H2,25,26,31)
InChIKeyKSFYAIFNWZWFJV-UHFFFAOYSA-N
XLogP5.32
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate 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

methyl 2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 18906521
N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316652
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316670
N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316669
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316662
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methylphenyl)acetamide
CID 19316923
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 19316673
2-(3-acetamidophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 18901028
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316362
methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19317585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate (CID 19316658) is methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1cccc(NC(=S)Nc2ccc(C)cc2)c1.
What is the InChIKey of methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is KSFYAIFNWZWFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-16-10-12-17(13-11-16)25-24(31)26-18-6-5-7-19(14-18)32-15-22(28)27-21-9-4-3-8-20(21)23(29)30-2/h3-14H,15H2,1-2H3,(H,27,28)(H2,25,26,31).
What are the key properties of methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 465.60 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 19316658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).