3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide

C16H15BrN2O4S2 — CID 89089795

IUPAC3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(S(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C16H15BrN2O4S2/c1-23-14-8-3-10(9-13(14)17)15(20)19-16(24)18-11-4-6-12(7-5-11)25(2,21)22/h3-9H,1-2H3,(H2,18,19,20,24)
InChIKeyNTPMDLDZLZXOBI-UHFFFAOYSA-N
MW443.34 g/mol
LogP2.99
Rot. Bonds4

About 3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide

3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 89089795) has the molecular formula C16H15BrN2O4S2 and a molecular weight of 443.34 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID89089795
Molecular FormulaC16H15BrN2O4S2
Molecular Weight443.34 g/mol
Exact Mass441.97
IUPAC Name3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(S(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C16H15BrN2O4S2/c1-23-14-8-3-10(9-13(14)17)15(20)19-16(24)18-11-4-6-12(7-5-11)25(2,21)22/h3-9H,1-2H3,(H2,18,19,20,24)
InChIKeyNTPMDLDZLZXOBI-UHFFFAOYSA-N
XLogP2.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 3384811
3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356927
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241
(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone
CID 43339877
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012
N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 2279231
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089600
3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097766
3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 17160721

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide (CID 89089795) is 3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(S(C)(=O)=O)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is NTPMDLDZLZXOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S2/c1-23-14-8-3-10(9-13(14)17)15(20)19-16(24)18-11-4-6-12(7-5-11)25(2,21)22/h3-9H,1-2H3,(H2,18,19,20,24).
What are the key properties of 3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide has a molecular weight of 443.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 89089795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).