N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide

C13H18N2OS — CID 4928043

IUPACN-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide
SMILESCc1cccc(C)c1NC(=S)NC(=O)C(C)C
InChIInChI=1S/C13H18N2OS/c1-8(2)12(16)15-13(17)14-11-9(3)6-5-7-10(11)4/h5-8H,1-4H3,(H2,14,15,16,17)
InChIKeyOOLGMHUVZYGVEE-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.77
Rot. Bonds2

About N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide

N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide (PubChem CID 4928043) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide
PubChem CID4928043
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide
SMILESCc1cccc(C)c1NC(=S)NC(=O)C(C)C
InChIInChI=1S/C13H18N2OS/c1-8(2)12(16)15-13(17)14-11-9(3)6-5-7-10(11)4/h5-8H,1-4H3,(H2,14,15,16,17)
InChIKeyOOLGMHUVZYGVEE-UHFFFAOYSA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-methylpropanamide;yttrium
CID 158388394
N-[(2-ethyl-6-methylphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782467
N-[(2,6-dimethylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823867
2,4-dichloro-N-[(2,6-dimethylphenyl)carbamothioyl]benzamide
CID 1342825
2-methyl-N-[(2-methylquinolin-8-yl)carbamothioyl]propanamide
CID 17274622
2-chloro-N-[(2,6-dimethylphenyl)carbamoyl]propanamide
CID 43146320
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099676
2-(2-methylphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 26163745
4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide
CID 82119337
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
2-methyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]propanamide
CID 26164125
N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylphenyl)acetamide
CID 54786198

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide (CID 4928043) is N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide is Cc1cccc(C)c1NC(=S)NC(=O)C(C)C.
What is the InChIKey of N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide?
The InChIKey is OOLGMHUVZYGVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-8(2)12(16)15-13(17)14-11-9(3)6-5-7-10(11)4/h5-8H,1-4H3,(H2,14,15,16,17).
What are the key properties of N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide?
N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide has a molecular weight of 250.37 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 4928043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).