S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate

C11H14N2O2S — CID 2241158

IUPACS-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate
SMILESCc1cccc(NC(=O)CSC(N)=O)c1C
InChIInChI=1S/C11H14N2O2S/c1-7-4-3-5-9(8(7)2)13-10(14)6-16-11(12)15/h3-5H,6H2,1-2H3,(H2,12,15)(H,13,14)
InChIKeyNMTBKPUHBMTIOP-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.05
Rot. Bonds3

About S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate

S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate (PubChem CID 2241158) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate.

Molecular Properties

Compound NameS-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate
PubChem CID2241158
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC NameS-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate
SMILESCc1cccc(NC(=O)CSC(N)=O)c1C
InChIInChI=1S/C11H14N2O2S/c1-7-4-3-5-9(8(7)2)13-10(14)6-16-11(12)15/h3-5H,6H2,1-2H3,(H2,12,15)(H,13,14)
InChIKeyNMTBKPUHBMTIOP-UHFFFAOYSA-N
XLogP2.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Methylphenyl)acetamide
CID 10843
N-acetyl-o-toluidine
CID 8443
O-Ethylacetanilide
CID 36332
Acetamide, N-1-naphthalenyl-
CID 68461
3',4'-Dimethylacetanilide
CID 75144
2',3'-Acetoxylidide
CID 8656
N-(2,5-Dimethylphenyl)acetamide
CID 16304
Carbamothioic acid, S-[2-oxo-2-(phenylamino)ethyl] ester
CID 224656
2-(benzylthio)-N-phenylacetamide
CID 584914
Thioglycolic acid o-toluidide
CID 37364
S-2-(o-toluidino)-2-oxoethyl carbamothioate
CID 224667
N-(3-Methylphenyl)-2-sulfanylacetamide
CID 571970

Frequently Asked Questions

What is the IUPAC name of S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate?
The IUPAC name of S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate (CID 2241158) is S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate.
What is the SMILES notation for S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate?
The canonical SMILES for S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate is Cc1cccc(NC(=O)CSC(N)=O)c1C.
What is the InChIKey of S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate?
The InChIKey is NMTBKPUHBMTIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-7-4-3-5-9(8(7)2)13-10(14)6-16-11(12)15/h3-5H,6H2,1-2H3,(H2,12,15)(H,13,14).
What are the key properties of S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate?
S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate has a molecular weight of 238.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate is sourced from PubChem (CID 2241158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).