S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate

C21H24N2O4S — CID 56532762

IUPACS-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCOc1ccc(C(=O)CCCC(=O)Nc2ccccc2SC(=O)N(C)C)cc1
InChIInChI=1S/C21H24N2O4S/c1-23(2)21(26)28-19-9-5-4-7-17(19)22-20(25)10-6-8-18(24)15-11-13-16(27-3)14-12-15/h4-5,7,9,11-14H,6,8,10H2,1-3H3,(H,22,25)
InChIKeySATGLQRTOMWEAT-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.46
Rot. Bonds8

About S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56532762) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56532762
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameS-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCOc1ccc(C(=O)CCCC(=O)Nc2ccccc2SC(=O)N(C)C)cc1
InChIInChI=1S/C21H24N2O4S/c1-23(2)21(26)28-19-9-5-4-7-17(19)22-20(25)10-6-8-18(24)15-11-13-16(27-3)14-12-15/h4-5,7,9,11-14H,6,8,10H2,1-3H3,(H,22,25)
InChIKeySATGLQRTOMWEAT-UHFFFAOYSA-N
XLogP4.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]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

S-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56532906
N-(2,3-dichlorophenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 110298279
N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 119421073
N-(4-anilinophenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 52710157
N-(5-chloro-2-methoxyphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 55906615
N-methoxy-5-(4-methoxyphenyl)-5-oxopentanamide
CID 47413820
N-(4-chloro-2-methoxy-5-methylphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 55914142
5-(4-methoxyphenyl)-N-methyl-5-oxo-N-phenylpentanamide
CID 110298230
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
N-(3-aminobutyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 119496713
(2R)-2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 119367142
2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 120687330

Frequently Asked Questions

What is the IUPAC name of S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56532762) is S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate is COc1ccc(C(=O)CCCC(=O)Nc2ccccc2SC(=O)N(C)C)cc1.
What is the InChIKey of S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is SATGLQRTOMWEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-23(2)21(26)28-19-9-5-4-7-17(19)22-20(25)10-6-8-18(24)15-11-13-16(27-3)14-12-15/h4-5,7,9,11-14H,6,8,10H2,1-3H3,(H,22,25).
What are the key properties of S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 400.50 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56532762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).