4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C20H22BrClN4OS — CID 4566183

IUPAC4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCN1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H22BrClN4OS/c1-2-25-10-12-26(13-11-25)18-16(22)4-3-5-17(18)23-20(28)24-19(27)14-6-8-15(21)9-7-14/h3-9H,2,10-13H2,1H3,(H2,23,24,27,28)
InChIKeyCTWGZAPAPQPESU-UHFFFAOYSA-N
MW481.85 g/mol
LogP4.37
Rot. Bonds4

About 4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 4566183) has the molecular formula C20H22BrClN4OS and a molecular weight of 481.85 g/mol. Its IUPAC name is 4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID4566183
Molecular FormulaC20H22BrClN4OS
Molecular Weight481.85 g/mol
Exact Mass480.04
IUPAC Name4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCN1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H22BrClN4OS/c1-2-25-10-12-26(13-11-25)18-16(22)4-3-5-17(18)23-20(28)24-19(27)14-6-8-15(21)9-7-14/h3-9H,2,10-13H2,1H3,(H2,23,24,27,28)
InChIKeyCTWGZAPAPQPESU-UHFFFAOYSA-N
XLogP4.37
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.85
LogP ≤ 54.37
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

4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17129134
N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 3483865
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 5030809
3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3312197
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-bromobenzamide
CID 17176995
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 5021302
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17091987
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]butanamide
CID 952456
5-chloro-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 4653783

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 4566183) is 4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CCN1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is CTWGZAPAPQPESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN4OS/c1-2-25-10-12-26(13-11-25)18-16(22)4-3-5-17(18)23-20(28)24-19(27)14-6-8-15(21)9-7-14/h3-9H,2,10-13H2,1H3,(H2,23,24,27,28).
What are the key properties of 4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 481.85 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4566183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).