N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide

C16H16N2O2S — CID 769592

IUPACN-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
SMILESCc1cccc(NC(=S)NC(=O)COc2ccccc2)c1
InChIInChI=1S/C16H16N2O2S/c1-12-6-5-7-13(10-12)17-16(21)18-15(19)11-20-14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H2,17,18,19,21)
InChIKeyHBZFDBXAIMFVHN-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.89
Rot. Bonds4

About N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide

N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide (PubChem CID 769592) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
PubChem CID769592
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
SMILESCc1cccc(NC(=S)NC(=O)COc2ccccc2)c1
InChIInChI=1S/C16H16N2O2S/c1-12-6-5-7-13(10-12)17-16(21)18-15(19)11-20-14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H2,17,18,19,21)
InChIKeyHBZFDBXAIMFVHN-UHFFFAOYSA-N
XLogP2.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17231611
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 920459
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5090214
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 19167845
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
N-[(3,4-dimethylphenyl)carbamothioyl]-2-(3-methoxyphenoxy)acetamide
CID 3877671
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 884841
2-(3-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659062
2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 3378849

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide (CID 769592) is N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide is Cc1cccc(NC(=S)NC(=O)COc2ccccc2)c1.
What is the InChIKey of N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide?
The InChIKey is HBZFDBXAIMFVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-12-6-5-7-13(10-12)17-16(21)18-15(19)11-20-14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H2,17,18,19,21).
What are the key properties of N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide?
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide has a molecular weight of 300.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 769592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).