S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate

C20H23N3O3S2 — CID 56576789

IUPACS-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-13(27-17-9-5-15(6-10-17)21-14(2)24)19(25)22-16-7-11-18(12-8-16)28-20(26)23(3)4/h5-13H,1-4H3,(H,21,24)(H,22,25)
InChIKeyRDDJPLUVYWQTTR-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.54
Rot. Bonds6

About S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate

S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56576789) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56576789
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC NameS-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-13(27-17-9-5-15(6-10-17)21-14(2)24)19(25)22-16-7-11-18(12-8-16)28-20(26)23(3)4/h5-13H,1-4H3,(H,21,24)(H,22,25)
InChIKeyRDDJPLUVYWQTTR-UHFFFAOYSA-N
XLogP4.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate 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

(2R)-2-(4-acetamidophenyl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 2093262
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
4-[[(2S)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]benzamide
CID 7999917
(2S)-N-(4-acetamidophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9055622
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 1255894
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 8948623
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19630335
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
2-(4-acetamidophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46630247
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8948756
N-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 22777979

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate (CID 56576789) is S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate is CC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1.
What is the InChIKey of S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is RDDJPLUVYWQTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-13(27-17-9-5-15(6-10-17)21-14(2)24)19(25)22-16-7-11-18(12-8-16)28-20(26)23(3)4/h5-13H,1-4H3,(H,21,24)(H,22,25).
What are the key properties of S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 417.56 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56576789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).