N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide

C17H16BrCl2N3S — CID 162659951

IUPACN-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C17H16BrCl2N3S/c18-12-4-6-13(7-5-12)21-17(24)23-10-8-22(9-11-23)15-3-1-2-14(19)16(15)20/h1-7H,8-11H2,(H,21,24)
InChIKeyVFBJOIVEQSZRJV-UHFFFAOYSA-N
MW445.21 g/mol
LogP5.27
Rot. Bonds2

About N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide

N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide (PubChem CID 162659951) has the molecular formula C17H16BrCl2N3S and a molecular weight of 445.21 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide
PubChem CID162659951
Molecular FormulaC17H16BrCl2N3S
Molecular Weight445.21 g/mol
Exact Mass442.96
IUPAC NameN-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C17H16BrCl2N3S/c18-12-4-6-13(7-5-12)21-17(24)23-10-8-22(9-11-23)15-3-1-2-14(19)16(15)20/h1-7H,8-11H2,(H,21,24)
InChIKeyVFBJOIVEQSZRJV-UHFFFAOYSA-N
XLogP5.27
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.21
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide
CID 162655838
N-(4-chlorophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carboxamide
CID 113113026
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374222
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
4-(4-bromophenyl)-N-(4-chlorophenyl)-4-hydroxypiperidine-1-carbothioamide
CID 3543249
methyl 4-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 113080518
N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374223
N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 3709597
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 16645607
N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide (CID 162659951) is N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide is S=C(Nc1ccc(Br)cc1)N1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide?
The InChIKey is VFBJOIVEQSZRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrCl2N3S/c18-12-4-6-13(7-5-12)21-17(24)23-10-8-22(9-11-23)15-3-1-2-14(19)16(15)20/h1-7H,8-11H2,(H,21,24).
What are the key properties of N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide?
N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide has a molecular weight of 445.21 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 162659951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).