5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide

C19H21BrN2O3S — CID 17350414

IUPAC5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OC)c1
InChIInChI=1S/C19H21BrN2O3S/c1-3-4-10-25-17-9-8-13(20)11-16(17)18(23)22-19(26)21-14-6-5-7-15(12-14)24-2/h5-9,11-12H,3-4,10H2,1-2H3,(H2,21,22,23,26)
InChIKeyXXQGIUHDXHQONG-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.76
Rot. Bonds7

About 5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide

5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide (PubChem CID 17350414) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
PubChem CID17350414
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OC)c1
InChIInChI=1S/C19H21BrN2O3S/c1-3-4-10-25-17-9-8-13(20)11-16(17)18(23)22-19(26)21-14-6-5-7-15(12-14)24-2/h5-9,11-12H,3-4,10H2,1-2H3,(H2,21,22,23,26)
InChIKeyXXQGIUHDXHQONG-UHFFFAOYSA-N
XLogP4.76
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133425
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
CID 17350512
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086887

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide (CID 17350414) is 5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OC)c1.
What is the InChIKey of 5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide?
The InChIKey is XXQGIUHDXHQONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-3-4-10-25-17-9-8-13(20)11-16(17)18(23)22-19(26)21-14-6-5-7-15(12-14)24-2/h5-9,11-12H,3-4,10H2,1-2H3,(H2,21,22,23,26).
What are the key properties of 5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide has a molecular weight of 437.36 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17350414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).