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

C23H28BrN3O3S — CID 46760746

IUPAC3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(CCC(=O)N(C)C)cc2)cc1Br
InChIInChI=1S/C23H28BrN3O3S/c1-4-5-14-30-20-12-9-17(15-19(20)24)22(29)26-23(31)25-18-10-6-16(7-11-18)8-13-21(28)27(2)3/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3,(H2,25,26,29,31)
InChIKeyOYRVRJGTFDIACS-UHFFFAOYSA-N
MW506.47 g/mol
LogP4.78
Rot. Bonds9

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

3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (PubChem CID 46760746) has the molecular formula C23H28BrN3O3S and a molecular weight of 506.47 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
PubChem CID46760746
Molecular FormulaC23H28BrN3O3S
Molecular Weight506.47 g/mol
Exact Mass505.10
IUPAC Name3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(CCC(=O)N(C)C)cc2)cc1Br
InChIInChI=1S/C23H28BrN3O3S/c1-4-5-14-30-20-12-9-17(15-19(20)24)22(29)26-23(31)25-18-10-6-16(7-11-18)8-13-21(28)27(2)3/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3,(H2,25,26,29,31)
InChIKeyOYRVRJGTFDIACS-UHFFFAOYSA-N
XLogP4.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 54.78
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

3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54780997
3-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 46760761
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-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 54781039
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
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-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152
3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252567

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (CID 46760746) is 3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(CCC(=O)N(C)C)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The InChIKey is OYRVRJGTFDIACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O3S/c1-4-5-14-30-20-12-9-17(15-19(20)24)22(29)26-23(31)25-18-10-6-16(7-11-18)8-13-21(28)27(2)3/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3,(H2,25,26,29,31).
What are the key properties of 3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide has a molecular weight of 506.47 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46760746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).