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

C20H21BrClN3OS — CID 17110233

IUPAC4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2Cl)CC1
InChIInChI=1S/C20H21BrClN3OS/c1-13-8-10-25(11-9-13)18-7-6-16(12-17(18)22)23-20(27)24-19(26)14-2-4-15(21)5-3-14/h2-7,12-13H,8-11H2,1H3,(H2,23,24,26,27)
InChIKeyXTFNHVUKAZWNTQ-UHFFFAOYSA-N
MW466.83 g/mol
LogP5.47
Rot. Bonds3

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

4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17110233) has the molecular formula C20H21BrClN3OS and a molecular weight of 466.83 g/mol. Its IUPAC name is 4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID17110233
Molecular FormulaC20H21BrClN3OS
Molecular Weight466.83 g/mol
Exact Mass465.03
IUPAC Name4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2Cl)CC1
InChIInChI=1S/C20H21BrClN3OS/c1-13-8-10-25(11-9-13)18-7-6-16(12-17(18)22)23-20(27)24-19(26)14-2-4-15(21)5-3-14/h2-7,12-13H,8-11H2,1H3,(H2,23,24,26,27)
InChIKeyXTFNHVUKAZWNTQ-UHFFFAOYSA-N
XLogP5.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.83
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110231
3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116440
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-methoxybenzamide
CID 17102771
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2910752
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807368
3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110239
N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17110249
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3991845
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 2206227

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (CID 17110233) is 4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2Cl)CC1.
What is the InChIKey of 4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is XTFNHVUKAZWNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3OS/c1-13-8-10-25(11-9-13)18-7-6-16(12-17(18)22)23-20(27)24-19(26)14-2-4-15(21)5-3-14/h2-7,12-13H,8-11H2,1H3,(H2,23,24,26,27).
What are the key properties of 4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 466.83 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17110233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).