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

C21H24N2O4S — CID 56532906

IUPACS-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCOc1ccc(C(=O)CCCC(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-23(2)21(26)28-18-13-9-16(10-14-18)22-20(25)6-4-5-19(24)15-7-11-17(27-3)12-8-15/h7-14H,4-6H2,1-3H3,(H,22,25)
InChIKeyNWPPFNNXZGUQHV-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.46
Rot. Bonds8

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

S-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56532906) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is S-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56532906
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameS-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCOc1ccc(C(=O)CCCC(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-23(2)21(26)28-18-13-9-16(10-14-18)22-20(25)6-4-5-19(24)15-7-11-17(27-3)12-8-15/h7-14H,4-6H2,1-3H3,(H,22,25)
InChIKeyNWPPFNNXZGUQHV-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'}

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Related Compounds

S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate
CID 56579773
S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56532762
N-(4-anilinophenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 52710157
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate
CID 14211171
N-(4-iodophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 84569328
N,3-bis(4-methoxyphenyl)-3-oxopropanamide
CID 23763529
methyl 2-chloro-5-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]benzoate
CID 110306530
N-methoxy-5-(4-methoxyphenyl)-5-oxopentanamide
CID 47413820
N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 119421073
11-bromo-N-(4-methoxyphenyl)undecanamide
CID 51058288
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065

Frequently Asked Questions

What is the IUPAC name of S-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56532906) is S-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate is COc1ccc(C(=O)CCCC(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1.
What is the InChIKey of S-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is NWPPFNNXZGUQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-23(2)21(26)28-18-13-9-16(10-14-18)22-20(25)6-4-5-19(24)15-7-11-17(27-3)12-8-15/h7-14H,4-6H2,1-3H3,(H,22,25).
What are the key properties of S-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[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-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56532906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).