1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide

C20H21BrN2O2S — CID 126213152

IUPAC1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=S)c2ccc(OCc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C20H21BrN2O2S/c21-17-5-1-14(2-6-17)13-25-18-7-3-16(4-8-18)20(26)23-11-9-15(10-12-23)19(22)24/h1-8,15H,9-13H2,(H2,22,24)
InChIKeyNMMYMECYDCPXNS-UHFFFAOYSA-N
MW433.37 g/mol
LogP3.90
Rot. Bonds5

About 1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide

1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide (PubChem CID 126213152) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is 1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide
PubChem CID126213152
Molecular FormulaC20H21BrN2O2S
Molecular Weight433.37 g/mol
Exact Mass432.05
IUPAC Name1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=S)c2ccc(OCc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C20H21BrN2O2S/c21-17-5-1-14(2-6-17)13-25-18-7-3-16(4-8-18)20(26)23-11-9-15(10-12-23)19(22)24/h1-8,15H,9-13H2,(H2,22,24)
InChIKeyNMMYMECYDCPXNS-UHFFFAOYSA-N
XLogP3.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide
CID 963964
1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 783332
1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide
CID 126210649
1-[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]piperidine-4-carboxamide
CID 51159283
1-[2-(2-phenylmethoxyphenoxy)acetyl]piperidine-4-carboxamide
CID 119125469
(3R)-1-[4-(phenoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125135118
(4-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119375154
1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide
CID 126202313
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 126007311
1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28566601
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide (CID 126213152) is 1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=S)c2ccc(OCc3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide?
The InChIKey is NMMYMECYDCPXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c21-17-5-1-14(2-6-17)13-25-18-7-3-16(4-8-18)20(26)23-11-9-15(10-12-23)19(22)24/h1-8,15H,9-13H2,(H2,22,24).
What are the key properties of 1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide?
1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide has a molecular weight of 433.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide is sourced from PubChem (CID 126213152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).