N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide

C20H24N2O2S — CID 17100406

IUPACN-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCCC(C)c1ccccc1NC(=S)NC(=O)c1cccc(C)c1OC
InChIInChI=1S/C20H24N2O2S/c1-5-13(2)15-10-6-7-12-17(15)21-20(25)22-19(23)16-11-8-9-14(3)18(16)24-4/h6-13H,5H2,1-4H3,(H2,21,22,23,25)
InChIKeyKCFDSQQEKUEGOD-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.64
Rot. Bonds5

About N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide

N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 17100406) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID17100406
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCCC(C)c1ccccc1NC(=S)NC(=O)c1cccc(C)c1OC
InChIInChI=1S/C20H24N2O2S/c1-5-13(2)15-10-6-7-12-17(15)21-20(25)22-19(23)16-11-8-9-14(3)18(16)24-4/h6-13H,5H2,1-4H3,(H2,21,22,23,25)
InChIKeyKCFDSQQEKUEGOD-UHFFFAOYSA-N
XLogP4.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.64
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

2-methoxy-3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17099552
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 959869
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 40654739
N-[(2-iodophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1259324
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 918771
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 2940125
2-methoxy-3-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 17101838
N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide
CID 2937950
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide
CID 890021
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 823948
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide
CID 124554564
N-(2-butan-2-ylphenyl)-2-fluoro-3-methylbenzamide
CID 80710438

Frequently Asked Questions

What is the IUPAC name of N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide (CID 17100406) is N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide is CCC(C)c1ccccc1NC(=S)NC(=O)c1cccc(C)c1OC.
What is the InChIKey of N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is KCFDSQQEKUEGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-5-13(2)15-10-6-7-12-17(15)21-20(25)22-19(23)16-11-8-9-14(3)18(16)24-4/h6-13H,5H2,1-4H3,(H2,21,22,23,25).
What are the key properties of N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 356.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17100406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).