N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide

C12H14BrClN2S — CID 2725349

IUPACN-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide
SMILESS=C(Nc1ccc(Br)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C12H14BrClN2S/c13-10-5-4-9(8-11(10)14)15-12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,17)
InChIKeyLLLFEWKSEYGWFN-UHFFFAOYSA-N
MW333.68 g/mol
LogP4.29
Rot. Bonds1

About N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide

N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide (PubChem CID 2725349) has the molecular formula C12H14BrClN2S and a molecular weight of 333.68 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide
PubChem CID2725349
Molecular FormulaC12H14BrClN2S
Molecular Weight333.68 g/mol
Exact Mass331.97
IUPAC NameN-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide
SMILESS=C(Nc1ccc(Br)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C12H14BrClN2S/c13-10-5-4-9(8-11(10)14)15-12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,17)
InChIKeyLLLFEWKSEYGWFN-UHFFFAOYSA-N
XLogP4.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.68
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715468
N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 11027750
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
N-(4-ethylphenyl)azocane-1-carbothioamide
CID 2545029
N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 19653686
N-[3-(azepane-1-carbothioylamino)phenyl]acetamide
CID 43414200
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide (CID 2725349) is N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide is S=C(Nc1ccc(Br)c(Cl)c1)N1CCCCC1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide?
The InChIKey is LLLFEWKSEYGWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2S/c13-10-5-4-9(8-11(10)14)15-12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,17).
What are the key properties of N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide?
N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide has a molecular weight of 333.68 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2725349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).