3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

C18H19BrN2O2S — CID 3258660

IUPAC3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2c(C)cc(C)cc2C)cc1Br
InChIInChI=1S/C18H19BrN2O2S/c1-10-7-11(2)16(12(3)8-10)20-18(24)21-17(22)13-5-6-15(23-4)14(19)9-13/h5-9H,1-4H3,(H2,20,21,22,24)
InChIKeyDNCJAWNTMUNEBU-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.51
Rot. Bonds3

About 3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (PubChem CID 3258660) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
PubChem CID3258660
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2c(C)cc(C)cc2C)cc1Br
InChIInChI=1S/C18H19BrN2O2S/c1-10-7-11(2)16(12(3)8-10)20-18(24)21-17(22)13-5-6-15(23-4)14(19)9-13/h5-9H,1-4H3,(H2,20,21,22,24)
InChIKeyDNCJAWNTMUNEBU-UHFFFAOYSA-N
XLogP4.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.51
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-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770
3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 1139159
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
3-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 2281585
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 1335778
3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
CID 4925860
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54784411
3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089795

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (CID 3258660) is 3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2c(C)cc(C)cc2C)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The InChIKey is DNCJAWNTMUNEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-10-7-11(2)16(12(3)8-10)20-18(24)21-17(22)13-5-6-15(23-4)14(19)9-13/h5-9H,1-4H3,(H2,20,21,22,24).
What are the key properties of 3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide has a molecular weight of 407.33 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3258660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).