3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide

C21H25BrN4O2S — CID 21216627

IUPAC3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Br)c3)cc2)CC1
InChIInChI=1S/C21H25BrN4O2S/c1-3-25-10-12-26(13-11-25)17-7-5-16(6-8-17)23-21(29)24-20(27)15-4-9-19(28-2)18(22)14-15/h4-9,14H,3,10-13H2,1-2H3,(H2,23,24,27,29)
InChIKeyHJBPZPYHFNDZAJ-UHFFFAOYSA-N
MW477.43 g/mol
LogP3.73
Rot. Bonds5

About 3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide

3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 21216627) has the molecular formula C21H25BrN4O2S and a molecular weight of 477.43 g/mol. Its IUPAC name is 3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID21216627
Molecular FormulaC21H25BrN4O2S
Molecular Weight477.43 g/mol
Exact Mass476.09
IUPAC Name3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Br)c3)cc2)CC1
InChIInChI=1S/C21H25BrN4O2S/c1-3-25-10-12-26(13-11-25)17-7-5-16(6-8-17)23-21(29)24-20(27)15-4-9-19(28-2)18(22)14-15/h4-9,14H,3,10-13H2,1-2H3,(H2,23,24,27,29)
InChIKeyHJBPZPYHFNDZAJ-UHFFFAOYSA-N
XLogP3.73
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 21216609
3-bromo-4-ethoxy-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318243
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3750010
3-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 7340704
3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913423
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 17388057
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17116424
3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097766
3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 17160721
3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089795

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide (CID 21216627) is 3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide is CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Br)c3)cc2)CC1.
What is the InChIKey of 3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is HJBPZPYHFNDZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O2S/c1-3-25-10-12-26(13-11-25)17-7-5-16(6-8-17)23-21(29)24-20(27)15-4-9-19(28-2)18(22)14-15/h4-9,14H,3,10-13H2,1-2H3,(H2,23,24,27,29).
What are the key properties of 3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 477.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 21216627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).