N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide

C17H17BrClN3OS — CID 17374190

IUPACN-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccc(N2CCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)cc1
InChIInChI=1S/C17H17BrClN3OS/c18-12-1-6-16(15(19)11-12)20-17(24)22-9-7-21(8-10-22)13-2-4-14(23)5-3-13/h1-6,11,23H,7-10H2,(H,20,24)
InChIKeyWEJJXMSYQPODKM-UHFFFAOYSA-N
MW426.77 g/mol
LogP4.33
Rot. Bonds2

About N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide

N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide (PubChem CID 17374190) has the molecular formula C17H17BrClN3OS and a molecular weight of 426.77 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
PubChem CID17374190
Molecular FormulaC17H17BrClN3OS
Molecular Weight426.77 g/mol
Exact Mass425.00
IUPAC NameN-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccc(N2CCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)cc1
InChIInChI=1S/C17H17BrClN3OS/c18-12-1-6-16(15(19)11-12)20-17(24)22-9-7-21(8-10-22)13-2-4-14(23)5-3-13/h1-6,11,23H,7-10H2,(H,20,24)
InChIKeyWEJJXMSYQPODKM-UHFFFAOYSA-N
XLogP4.33
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.77
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372751
N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374202
(2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 40722816
N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3809810
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23825392
N-(3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372757
4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332552
N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
CID 3807205
N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650
(4-bromo-2-chlorophenyl)thiourea
CID 43168183
N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 19654017

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide (CID 17374190) is N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide is Oc1ccc(N2CCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)cc1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The InChIKey is WEJJXMSYQPODKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN3OS/c18-12-1-6-16(15(19)11-12)20-17(24)22-9-7-21(8-10-22)13-2-4-14(23)5-3-13/h1-6,11,23H,7-10H2,(H,20,24).
What are the key properties of N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide has a molecular weight of 426.77 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17374190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).