3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide

C22H26BrN3O3S — CID 54780997

IUPAC3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(CCC(=O)NC)cc2)cc1Br
InChIInChI=1S/C22H26BrN3O3S/c1-3-4-13-29-19-11-8-16(14-18(19)23)21(28)26-22(30)25-17-9-5-15(6-10-17)7-12-20(27)24-2/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H,24,27)(H2,25,26,28,30)
InChIKeyRSFPMEFDOWACQF-UHFFFAOYSA-N
MW492.44 g/mol
LogP4.43
Rot. Bonds9

About 3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide

3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (PubChem CID 54780997) has the molecular formula C22H26BrN3O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
PubChem CID54780997
Molecular FormulaC22H26BrN3O3S
Molecular Weight492.44 g/mol
Exact Mass491.09
IUPAC Name3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(CCC(=O)NC)cc2)cc1Br
InChIInChI=1S/C22H26BrN3O3S/c1-3-4-13-29-19-11-8-16(14-18(19)23)21(28)26-22(30)25-17-9-5-15(6-10-17)7-12-20(27)24-2/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H,24,27)(H2,25,26,28,30)
InChIKeyRSFPMEFDOWACQF-UHFFFAOYSA-N
XLogP4.43
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 54.43
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-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 54781039
3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760746
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54780937
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998
3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17202797
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252567
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54781023

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (CID 54780997) is 3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(CCC(=O)NC)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The InChIKey is RSFPMEFDOWACQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S/c1-3-4-13-29-19-11-8-16(14-18(19)23)21(28)26-22(30)25-17-9-5-15(6-10-17)7-12-20(27)24-2/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of 3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide has a molecular weight of 492.44 g/mol, XLogP of 4.43, 9 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-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54780997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).