3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide

C18H19BrN2O3S — CID 132591262

IUPAC3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide
SMILESCCOc1cc(C(=O)NC(N)=S)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C18H19BrN2O3S/c1-3-23-15-9-13(17(22)21-18(20)25)8-14(19)16(15)24-10-12-6-4-5-11(2)7-12/h4-9H,3,10H2,1-2H3,(H3,20,21,22,25)
InChIKeyVTLHEMRVBNOMTR-UHFFFAOYSA-N
MW423.33 g/mol
LogP3.71
Rot. Bonds6

About 3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide

3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide (PubChem CID 132591262) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is 3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide.

Molecular Properties

Compound Name3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide
PubChem CID132591262
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide
SMILESCCOc1cc(C(=O)NC(N)=S)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C18H19BrN2O3S/c1-3-23-15-9-13(17(22)21-18(20)25)8-14(19)16(15)24-10-12-6-4-5-11(2)7-12/h4-9H,3,10H2,1-2H3,(H3,20,21,22,25)
InChIKeyVTLHEMRVBNOMTR-UHFFFAOYSA-N
XLogP3.71
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide
CID 132591263
[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine
CID 43626842
N-carbamothioyl-3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxybenzamide
CID 132591215
N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide
CID 4531568
N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193149
(1R)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994225
(1S)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994223
3-bromo-N-(2,3-dimethylphenyl)-4-ethoxy-5-phenylmethoxybenzamide
CID 5015418
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6013987
N-(3-methylphenyl)-3,4,5-tris(phenylmethoxy)benzamide
CID 122498346
3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66541112
3-bromo-4-ethoxy-N-(naphthalen-1-ylmethyl)-5-phenylmethoxybenzamide
CID 3579637

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide?
The IUPAC name of 3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide (CID 132591262) is 3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide.
What is the SMILES notation for 3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide?
The canonical SMILES for 3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide is CCOc1cc(C(=O)NC(N)=S)cc(Br)c1OCc1cccc(C)c1.
What is the InChIKey of 3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide?
The InChIKey is VTLHEMRVBNOMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-3-23-15-9-13(17(22)21-18(20)25)8-14(19)16(15)24-10-12-6-4-5-11(2)7-12/h4-9H,3,10H2,1-2H3,(H3,20,21,22,25).
What are the key properties of 3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide?
3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide has a molecular weight of 423.33 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide is sourced from PubChem (CID 132591262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).