3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide

C25H22BrClFN3O3S — CID 43878113

IUPAC3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1Br
InChIInChI=1S/C25H22BrClFN3O3S/c1-2-3-11-34-22-10-7-16(13-19(22)26)24(33)31-25(35)30-17-6-4-5-15(12-17)23(32)29-18-8-9-21(28)20(27)14-18/h4-10,12-14H,2-3,11H2,1H3,(H,29,32)(H2,30,31,33,35)
InChIKeyQEOBTJJSOAHURH-UHFFFAOYSA-N
MW578.89 g/mol
LogP6.80
Rot. Bonds8

About 3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide

3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 43878113) has the molecular formula C25H22BrClFN3O3S and a molecular weight of 578.89 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
PubChem CID43878113
Molecular FormulaC25H22BrClFN3O3S
Molecular Weight578.89 g/mol
Exact Mass577.02
IUPAC Name3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1Br
InChIInChI=1S/C25H22BrClFN3O3S/c1-2-3-11-34-22-10-7-16(13-19(22)26)24(33)31-25(35)30-17-6-4-5-15(12-17)23(32)29-18-8-9-21(28)20(27)14-18/h4-10,12-14H,2-3,11H2,1H3,(H,29,32)(H2,30,31,33,35)
InChIKeyQEOBTJJSOAHURH-UHFFFAOYSA-N
XLogP6.80
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.89
LogP ≤ 56.80
H-Bond Donors ≤ 53
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

3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide
CID 26166839
3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide
CID 4955807
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43878123
3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252567
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 26167333

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide (CID 43878113) is 3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is QEOBTJJSOAHURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClFN3O3S/c1-2-3-11-34-22-10-7-16(13-19(22)26)24(33)31-25(35)30-17-6-4-5-15(12-17)23(32)29-18-8-9-21(28)20(27)14-18/h4-10,12-14H,2-3,11H2,1H3,(H,29,32)(H2,30,31,33,35).
What are the key properties of 3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 578.89 g/mol, XLogP of 6.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43878113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).