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

C21H24BrN3O3S — CID 54781039

IUPAC3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(CCC(=O)NC)cc2)cc1Br
InChIInChI=1S/C21H24BrN3O3S/c1-3-12-28-18-10-7-15(13-17(18)22)20(27)25-21(29)24-16-8-4-14(5-9-16)6-11-19(26)23-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,23,26)(H2,24,25,27,29)
InChIKeyVXBKRNQLYBLULF-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.04
Rot. Bonds8

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

3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 54781039) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is 3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID54781039
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC Name3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(CCC(=O)NC)cc2)cc1Br
InChIInChI=1S/C21H24BrN3O3S/c1-3-12-28-18-10-7-15(13-17(18)22)20(27)25-21(29)24-16-8-4-14(5-9-16)6-11-19(26)23-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,23,26)(H2,24,25,27,29)
InChIKeyVXBKRNQLYBLULF-UHFFFAOYSA-N
XLogP4.04
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760746
3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54780937
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54781023
3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17202797
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
CID 17072971
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17205360
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide (CID 54781039) is 3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccc(CCC(=O)NC)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is VXBKRNQLYBLULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-3-12-28-18-10-7-15(13-17(18)22)20(27)25-21(29)24-16-8-4-14(5-9-16)6-11-19(26)23-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,23,26)(H2,24,25,27,29).
What are the key properties of 3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 478.41 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 54781039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).