3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide

C21H23BrClN3O2S — CID 3546622

IUPAC3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)cc1Br
InChIInChI=1S/C21H23BrClN3O2S/c1-2-28-18-10-9-14(13-15(18)22)20(27)25-21(29)24-17-8-6-7-16(23)19(17)26-11-4-3-5-12-26/h6-10,13H,2-5,11-12H2,1H3,(H2,24,25,27,29)
InChIKeyWDXNSVVQPQUKSD-UHFFFAOYSA-N
MW496.86 g/mol
LogP5.62
Rot. Bonds5

About 3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide

3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide (PubChem CID 3546622) has the molecular formula C21H23BrClN3O2S and a molecular weight of 496.86 g/mol. Its IUPAC name is 3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
PubChem CID3546622
Molecular FormulaC21H23BrClN3O2S
Molecular Weight496.86 g/mol
Exact Mass495.04
IUPAC Name3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)cc1Br
InChIInChI=1S/C21H23BrClN3O2S/c1-2-28-18-10-9-14(13-15(18)22)20(27)25-21(29)24-17-8-6-7-16(23)19(17)26-11-4-3-5-12-26/h6-10,13H,2-5,11-12H2,1H3,(H2,24,25,27,29)
InChIKeyWDXNSVVQPQUKSD-UHFFFAOYSA-N
XLogP5.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.86
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
CID 17066254
3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343043
3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
CID 3384413
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588
4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4566183
3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 1335778
3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3312197
3-bromo-4-ethoxy-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318243
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide (CID 3546622) is 3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)cc1Br.
What is the InChIKey of 3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide?
The InChIKey is WDXNSVVQPQUKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O2S/c1-2-28-18-10-9-14(13-15(18)22)20(27)25-21(29)24-17-8-6-7-16(23)19(17)26-11-4-3-5-12-26/h6-10,13H,2-5,11-12H2,1H3,(H2,24,25,27,29).
What are the key properties of 3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide?
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide has a molecular weight of 496.86 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 3546622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).