S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate

C17H15NO3S — CID 163659141

IUPACS-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate
SMILESCc1cccc(C(=O)Sc2ccccc2C(=O)NCC=O)c1
InChIInChI=1S/C17H15NO3S/c1-12-5-4-6-13(11-12)17(21)22-15-8-3-2-7-14(15)16(20)18-9-10-19/h2-8,10-11H,9H2,1H3,(H,18,20)
InChIKeyISWIMLXZBUJZFL-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.86
Rot. Bonds5

About S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate

S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate (PubChem CID 163659141) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate
PubChem CID163659141
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC NameS-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate
SMILESCc1cccc(C(=O)Sc2ccccc2C(=O)NCC=O)c1
InChIInChI=1S/C17H15NO3S/c1-12-5-4-6-13(11-12)17(21)22-15-8-3-2-7-14(15)16(20)18-9-10-19/h2-8,10-11H,9H2,1H3,(H,18,20)
InChIKeyISWIMLXZBUJZFL-UHFFFAOYSA-N
XLogP2.86
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108539173
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate
CID 159400885
N-[(E)-but-2-enyl]-3-methylbenzamide
CID 178010009
2,4-dichloro-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108573745
3-methyl-N-(2-methylpropyl)benzamide
CID 835315
N-[2-(methylamino)propyl]-2-[(3-methylbenzoyl)amino]benzamide;hydrochloride
CID 120827166
N-(2-aminopropyl)-3-methylbenzamide
CID 63733332
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102915094
N-(2-bromopropyl)-3-methylbenzamide
CID 114308795
N-[(2S)-2,3-dihydroxypropyl]-3-methylbenzamide
CID 40653428
3-methyl-N-methylsulfinylbenzamide
CID 122549811
N-(2-amino-4-methyl-5-oxopentyl)-3-methylbenzamide
CID 142843740

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate?
The IUPAC name of S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate (CID 163659141) is S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate.
What is the SMILES notation for S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate?
The canonical SMILES for S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate is Cc1cccc(C(=O)Sc2ccccc2C(=O)NCC=O)c1.
What is the InChIKey of S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate?
The InChIKey is ISWIMLXZBUJZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-12-5-4-6-13(11-12)17(21)22-15-8-3-2-7-14(15)16(20)18-9-10-19/h2-8,10-11H,9H2,1H3,(H,18,20).
What are the key properties of S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate?
S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate has a molecular weight of 313.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-oxoethylcarbamoyl)phenyl] 3-methylbenzenecarbothioate is sourced from PubChem (CID 163659141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).