2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide

C19H19BrFN3OS — CID 17091799

IUPAC2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCCC2)c(F)c1)c1ccccc1Br
InChIInChI=1S/C19H19BrFN3OS/c20-15-7-3-2-6-14(15)18(25)23-19(26)22-13-8-9-17(16(21)12-13)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11H2,(H2,22,23,25,26)
InChIKeyRPFXDXJHOCBUJX-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.71
Rot. Bonds3

About 2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide

2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 17091799) has the molecular formula C19H19BrFN3OS and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID17091799
Molecular FormulaC19H19BrFN3OS
Molecular Weight436.35 g/mol
Exact Mass435.04
IUPAC Name2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCCC2)c(F)c1)c1ccccc1Br
InChIInChI=1S/C19H19BrFN3OS/c20-15-7-3-2-6-14(15)18(25)23-19(26)22-13-8-9-17(16(21)12-13)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11H2,(H2,22,23,25,26)
InChIKeyRPFXDXJHOCBUJX-UHFFFAOYSA-N
XLogP4.71
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.71
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

2-fluoro-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 17091797
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 1338454
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22780176
2-bromo-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939197
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2281641
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4121582

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide (CID 17091799) is 2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCCCC2)c(F)c1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is RPFXDXJHOCBUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3OS/c20-15-7-3-2-6-14(15)18(25)23-19(26)22-13-8-9-17(16(21)12-13)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11H2,(H2,22,23,25,26).
What are the key properties of 2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide?
2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 436.35 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17091799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).