N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide

C13H18N2O2S — CID 732166

IUPACN-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCOc1ccccc1NC(=S)NC(=O)C(C)(C)C
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)11(16)15-12(18)14-9-7-5-6-8-10(9)17-4/h5-8H,1-4H3,(H2,14,15,16,18)
InChIKeyCQWZSNYSTWBBBY-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.55
Rot. Bonds2

About N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide

N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 732166) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
PubChem CID732166
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCOc1ccccc1NC(=S)NC(=O)C(C)(C)C
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)11(16)15-12(18)14-9-7-5-6-8-10(9)17-4/h5-8H,1-4H3,(H2,14,15,16,18)
InChIKeyCQWZSNYSTWBBBY-UHFFFAOYSA-N
XLogP2.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide (CID 732166) is N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide is COc1ccccc1NC(=S)NC(=O)C(C)(C)C.
What is the InChIKey of N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is CQWZSNYSTWBBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2,3)11(16)15-12(18)14-9-7-5-6-8-10(9)17-4/h5-8H,1-4H3,(H2,14,15,16,18).
What are the key properties of N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide?
N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 266.37 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 732166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).