5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide

C19H20BrClN2O3S — CID 17350512

IUPAC5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H20BrClN2O3S/c1-3-4-9-26-16-7-5-12(20)10-14(16)18(24)23-19(27)22-13-6-8-17(25-2)15(21)11-13/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,23,24,27)
InChIKeyLHMGAJCPOLFZPL-UHFFFAOYSA-N
MW471.80 g/mol
LogP5.42
Rot. Bonds7

About 5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide

5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide (PubChem CID 17350512) has the molecular formula C19H20BrClN2O3S and a molecular weight of 471.80 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
PubChem CID17350512
Molecular FormulaC19H20BrClN2O3S
Molecular Weight471.80 g/mol
Exact Mass470.01
IUPAC Name5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H20BrClN2O3S/c1-3-4-9-26-16-7-5-12(20)10-14(16)18(24)23-19(27)22-13-6-8-17(25-2)15(21)11-13/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,23,24,27)
InChIKeyLHMGAJCPOLFZPL-UHFFFAOYSA-N
XLogP5.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.80
LogP ≤ 55.42
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-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351116
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357551
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17205362

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide (CID 17350512) is 5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of 5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide?
The InChIKey is LHMGAJCPOLFZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O3S/c1-3-4-9-26-16-7-5-12(20)10-14(16)18(24)23-19(27)22-13-6-8-17(25-2)15(21)11-13/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,23,24,27).
What are the key properties of 5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide has a molecular weight of 471.80 g/mol, XLogP of 5.42, 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-chloro-4-methoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17350512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).