3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide

C18H17BrN2O2S — CID 54791453

IUPAC3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1cccc(NC(=S)NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C18H17BrN2O2S/c1-12(2)11-23-16-8-4-7-15(10-16)20-18(24)21-17(22)13-5-3-6-14(19)9-13/h3-10H,1,11H2,2H3,(H2,20,21,22,24)
InChIKeyKMPRIHKEIJQVSO-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.53
Rot. Bonds5

About 3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide

3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (PubChem CID 54791453) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is 3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
PubChem CID54791453
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1cccc(NC(=S)NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C18H17BrN2O2S/c1-12(2)11-23-16-8-4-7-15(10-16)20-18(24)21-17(22)13-5-3-6-14(19)9-13/h3-10H,1,11H2,2H3,(H2,20,21,22,24)
InChIKeyKMPRIHKEIJQVSO-UHFFFAOYSA-N
XLogP4.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17122622
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 17122582
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
3-chloro-N-[3-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17122474
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197743
3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097766
3-(2-methylprop-2-enoxy)-N-phenylbenzamide
CID 17133045
3-(2-methylprop-2-enoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17133121
3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097847

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (CID 54791453) is 3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is C=C(C)COc1cccc(NC(=S)NC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is KMPRIHKEIJQVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-12(2)11-23-16-8-4-7-15(10-16)20-18(24)21-17(22)13-5-3-6-14(19)9-13/h3-10H,1,11H2,2H3,(H2,20,21,22,24).
What are the key properties of 3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 405.32 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54791453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).