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

C21H25N3O4S — CID 56579773

IUPACS-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCOc1ccc(C(=O)NCCCC(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O4S/c1-24(2)21(27)29-18-12-8-16(9-13-18)23-19(25)5-4-14-22-20(26)15-6-10-17(28-3)11-7-15/h6-13H,4-5,14H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyUPWWHFDJLQJVBX-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.62
Rot. Bonds8

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

S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56579773) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56579773
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameS-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCOc1ccc(C(=O)NCCCC(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O4S/c1-24(2)21(27)29-18-12-8-16(9-13-18)23-19(25)5-4-14-22-20(26)15-6-10-17(28-3)11-7-15/h6-13H,4-5,14H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyUPWWHFDJLQJVBX-UHFFFAOYSA-N
XLogP3.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56532906
N,N'-bis[4-(3-methoxypropylcarbamoyl)phenyl]pentanediamide
CID 17205407
4-(3-benzamidopropanoylamino)-N-(4-methoxyphenyl)benzamide
CID 8884300
N-[3-(4-ethoxyanilino)-3-oxopropyl]-4-methoxybenzamide
CID 46755855
4-methoxy-N-[4-oxo-4-(4-piperidin-1-ylsulfonylanilino)butyl]benzamide
CID 55624016
N,N'-bis[4-(2-methoxyethylcarbamoyl)phenyl]hexanediamide
CID 17218594
4-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 17205057
3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid
CID 108807821
1-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045807
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
N,N'-bis[4-(butylcarbamoyl)phenyl]hexanediamide
CID 17195940
N,N'-bis[4-(butylcarbamoyl)phenyl]pentanediamide
CID 17195941

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate (CID 56579773) is S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate is COc1ccc(C(=O)NCCCC(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1.
What is the InChIKey of S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is UPWWHFDJLQJVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-24(2)21(27)29-18-12-8-16(9-13-18)23-19(25)5-4-14-22-20(26)15-6-10-17(28-3)11-7-15/h6-13H,4-5,14H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 415.52 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56579773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).