S-[(2-methylbenzoyl)amino] benzenecarbothioate

C15H13NO2S — CID 88533971

IUPACS-[(2-methylbenzoyl)amino] benzenecarbothioate
SMILESCc1ccccc1C(=O)NSC(=O)c1ccccc1
InChIInChI=1S/C15H13NO2S/c1-11-7-5-6-10-13(11)14(17)16-19-15(18)12-8-3-2-4-9-12/h2-10H,1H3,(H,16,17)
InChIKeyCOTSFVMZYVKEAG-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.21
Rot. Bonds2

About S-[(2-methylbenzoyl)amino] benzenecarbothioate

S-[(2-methylbenzoyl)amino] benzenecarbothioate (PubChem CID 88533971) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is S-[(2-methylbenzoyl)amino] benzenecarbothioate.

Molecular Properties

Compound NameS-[(2-methylbenzoyl)amino] benzenecarbothioate
PubChem CID88533971
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC NameS-[(2-methylbenzoyl)amino] benzenecarbothioate
SMILESCc1ccccc1C(=O)NSC(=O)c1ccccc1
InChIInChI=1S/C15H13NO2S/c1-11-7-5-6-10-13(11)14(17)16-19-15(18)12-8-3-2-4-9-12/h2-10H,1H3,(H,16,17)
InChIKeyCOTSFVMZYVKEAG-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(2-methylhydrazinyl) benzenecarbothioate
CID 90998429
2-methyl-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 5391962
1-(2-methylphenyl)ethanone;1-phenylethanone
CID 160893925
2-methyl-N-[4-[(4-phenylbenzoyl)amino]phenyl]benzamide
CID 17251498
benzamido 2-methylbenzoate
CID 5260358
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide
CID 4659412
2-methyl-N-[(Z)-1-phenylbutylideneamino]benzamide
CID 6520046
bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)
CID 173395381
N-(hydroxymethyl)-2-methylbenzamide
CID 5234338
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
N-ethylsulfonyl-2-methylbenzamide
CID 18331687

Frequently Asked Questions

What is the IUPAC name of S-[(2-methylbenzoyl)amino] benzenecarbothioate?
The IUPAC name of S-[(2-methylbenzoyl)amino] benzenecarbothioate (CID 88533971) is S-[(2-methylbenzoyl)amino] benzenecarbothioate.
What is the SMILES notation for S-[(2-methylbenzoyl)amino] benzenecarbothioate?
The canonical SMILES for S-[(2-methylbenzoyl)amino] benzenecarbothioate is Cc1ccccc1C(=O)NSC(=O)c1ccccc1.
What is the InChIKey of S-[(2-methylbenzoyl)amino] benzenecarbothioate?
The InChIKey is COTSFVMZYVKEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-11-7-5-6-10-13(11)14(17)16-19-15(18)12-8-3-2-4-9-12/h2-10H,1H3,(H,16,17).
What are the key properties of S-[(2-methylbenzoyl)amino] benzenecarbothioate?
S-[(2-methylbenzoyl)amino] benzenecarbothioate has a molecular weight of 271.34 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-methylbenzoyl)amino] benzenecarbothioate is sourced from PubChem (CID 88533971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).