5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide

C18H16BrN3O2S — CID 17051927

IUPAC5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C18H16BrN3O2S/c1-11(2)24-16-7-6-13(19)9-15(16)17(23)22-18(25)21-14-5-3-4-12(8-14)10-20/h3-9,11H,1-2H3,(H2,21,22,23,25)
InChIKeyUIQKZDRXUVETFL-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.23
Rot. Bonds4

About 5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17051927) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17051927
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C18H16BrN3O2S/c1-11(2)24-16-7-6-13(19)9-15(16)17(23)22-18(25)21-14-5-3-4-12(8-14)10-20/h3-9,11H,1-2H3,(H2,21,22,23,25)
InChIKeyUIQKZDRXUVETFL-UHFFFAOYSA-N
XLogP4.23
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.23
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

5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17204785
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051929
5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17086253
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
5-bromo-2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154923
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26160840
5-bromo-N-(3-cyanophenyl)-2-(3-methylbutoxy)benzamide
CID 17350713
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052037

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide (CID 17051927) is 5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C#N)c1.
What is the InChIKey of 5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is UIQKZDRXUVETFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-11(2)24-16-7-6-13(19)9-15(16)17(23)22-18(25)21-14-5-3-4-12(8-14)10-20/h3-9,11H,1-2H3,(H2,21,22,23,25).
What are the key properties of 5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 418.32 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).