S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate

C12H16N2O2S — CID 23765487

IUPACS-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate
SMILESCc1cccc(NC(=O)C(C)SC(N)=O)c1C
InChIInChI=1S/C12H16N2O2S/c1-7-5-4-6-10(8(7)2)14-11(15)9(3)17-12(13)16/h4-6,9H,1-3H3,(H2,13,16)(H,14,15)
InChIKeyJJXQJQDYKDKRHA-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.44
Rot. Bonds3

About S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate

S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate (PubChem CID 23765487) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate.

Molecular Properties

Compound NameS-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate
PubChem CID23765487
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameS-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate
SMILESCc1cccc(NC(=O)C(C)SC(N)=O)c1C
InChIInChI=1S/C12H16N2O2S/c1-7-5-4-6-10(8(7)2)14-11(15)9(3)17-12(13)16/h4-6,9H,1-3H3,(H2,13,16)(H,14,15)
InChIKeyJJXQJQDYKDKRHA-UHFFFAOYSA-N
XLogP2.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.44
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

(2S)-2-amino-N-(2,3-dimethylphenyl)propanamide
CID 22690572
2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid
CID 82180417
N-(2,3-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]propanamide
CID 110007006
2-amino-N-(2,3-dimethylphenyl)-3,3-dimethylbutanamide
CID 76892662
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425
2-amino-N-(2,3-dimethylphenyl)-2-phenylacetamide
CID 24694954
N,N'-bis(2,3-dimethylphenyl)-2-phenylpropanediamide
CID 3393245
(2S)-2-(2,3-dimethylphenoxy)-N-(2,3-dimethylphenyl)propanamide
CID 28574303
2-(3-aminophenyl)-N-(2,3-dimethylphenyl)propanamide
CID 106590698
(2R)-N-(2,3-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575734
2-[(2,3-dimethylphenyl)carbamoylamino]benzamide
CID 127573496
1-(2,3-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890295

Frequently Asked Questions

What is the IUPAC name of S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate?
The IUPAC name of S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate (CID 23765487) is S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate.
What is the SMILES notation for S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate?
The canonical SMILES for S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate is Cc1cccc(NC(=O)C(C)SC(N)=O)c1C.
What is the InChIKey of S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate?
The InChIKey is JJXQJQDYKDKRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-7-5-4-6-10(8(7)2)14-11(15)9(3)17-12(13)16/h4-6,9H,1-3H3,(H2,13,16)(H,14,15).
What are the key properties of S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate?
S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate has a molecular weight of 252.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate is sourced from PubChem (CID 23765487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).