N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide

C18H18BrN3O2S — CID 46762150

IUPACN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide
SMILESCC(=O)N(C)c1cccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)c1
InChIInChI=1S/C18H18BrN3O2S/c1-11-7-8-13(9-16(11)19)17(24)21-18(25)20-14-5-4-6-15(10-14)22(3)12(2)23/h4-10H,1-3H3,(H2,20,21,24,25)
InChIKeyUCTWZSGYUNXRKJ-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.87
Rot. Bonds3

About N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide

N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide (PubChem CID 46762150) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide
PubChem CID46762150
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC NameN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide
SMILESCC(=O)N(C)c1cccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)c1
InChIInChI=1S/C18H18BrN3O2S/c1-11-7-8-13(9-16(11)19)17(24)21-18(25)20-14-5-4-6-15(10-14)22(3)12(2)23/h4-10H,1-3H3,(H2,20,21,24,25)
InChIKeyUCTWZSGYUNXRKJ-UHFFFAOYSA-N
XLogP3.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.87
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-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17227949
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 46762195
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide
CID 46762157
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
CID 3376205
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 46762190
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121074
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 46762223
3-bromo-4-methyl-N-[[4-[(E)-2-phenylethenyl]phenyl]carbamothioyl]benzamide
CID 6232744
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 3371984
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
CID 4510996
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54784442

Frequently Asked Questions

What is the IUPAC name of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide?
The IUPAC name of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide (CID 46762150) is N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide.
What is the SMILES notation for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide?
The canonical SMILES for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide is CC(=O)N(C)c1cccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)c1.
What is the InChIKey of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide?
The InChIKey is UCTWZSGYUNXRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-11-7-8-13(9-16(11)19)17(24)21-18(25)20-14-5-4-6-15(10-14)22(3)12(2)23/h4-10H,1-3H3,(H2,20,21,24,25).
What are the key properties of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide?
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide has a molecular weight of 420.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide is sourced from PubChem (CID 46762150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).