4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide

C19H26BrN3OS — CID 9237940

IUPAC4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide
SMILESO=C(C1CCN(C(=S)Nc2cccc(Br)c2)CC1)N1CCCCCC1
InChIInChI=1S/C19H26BrN3OS/c20-16-6-5-7-17(14-16)21-19(25)23-12-8-15(9-13-23)18(24)22-10-3-1-2-4-11-22/h5-7,14-15H,1-4,8-13H2,(H,21,25)
InChIKeyNLPGECCPHIXUAC-UHFFFAOYSA-N
MW424.41 g/mol
LogP4.26
Rot. Bonds2

About 4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide

4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide (PubChem CID 9237940) has the molecular formula C19H26BrN3OS and a molecular weight of 424.41 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide
PubChem CID9237940
Molecular FormulaC19H26BrN3OS
Molecular Weight424.41 g/mol
Exact Mass423.10
IUPAC Name4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide
SMILESO=C(C1CCN(C(=S)Nc2cccc(Br)c2)CC1)N1CCCCCC1
InChIInChI=1S/C19H26BrN3OS/c20-16-6-5-7-17(14-16)21-19(25)23-12-8-15(9-13-23)18(24)22-10-3-1-2-4-11-22/h5-7,14-15H,1-4,8-13H2,(H,21,25)
InChIKeyNLPGECCPHIXUAC-UHFFFAOYSA-N
XLogP4.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(azepane-1-carbonyl)-N-(3-bromophenyl)cyclopropane-1-carboxamide
CID 109140751
N-[3-(azepane-1-carbothioylamino)phenyl]acetamide
CID 43414200
3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 126697825
N-[3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31611202
N-(3-bromophenyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 55741021
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266
(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 9235389
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea
CID 43075817
N-(3-bromophenyl)-1-propanoylpiperidine-3-carboxamide
CID 47255103
2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
CID 9237112
1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-4-carboxamide
CID 44825551
1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 46653762

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide (CID 9237940) is 4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide is O=C(C1CCN(C(=S)Nc2cccc(Br)c2)CC1)N1CCCCCC1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide?
The InChIKey is NLPGECCPHIXUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3OS/c20-16-6-5-7-17(14-16)21-19(25)23-12-8-15(9-13-23)18(24)22-10-3-1-2-4-11-22/h5-7,14-15H,1-4,8-13H2,(H,21,25).
What are the key properties of 4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide?
4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide has a molecular weight of 424.41 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 9237940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).