N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide

C17H16BrClFN3O2S2 — CID 19687997

IUPACN-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)Nc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C17H16BrClFN3O2S2/c18-12-1-6-16(15(19)11-12)21-17(26)22-7-9-23(10-8-22)27(24,25)14-4-2-13(20)3-5-14/h1-6,11H,7-10H2,(H,21,26)
InChIKeyDNWNBLQXKCNPJS-UHFFFAOYSA-N
MW492.82 g/mol
LogP3.94
Rot. Bonds3

About N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide

N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 19687997) has the molecular formula C17H16BrClFN3O2S2 and a molecular weight of 492.82 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID19687997
Molecular FormulaC17H16BrClFN3O2S2
Molecular Weight492.82 g/mol
Exact Mass490.95
IUPAC NameN-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)Nc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C17H16BrClFN3O2S2/c18-12-1-6-16(15(19)11-12)21-17(26)22-7-9-23(10-8-22)27(24,25)14-4-2-13(20)3-5-14/h1-6,11H,7-10H2,(H,21,26)
InChIKeyDNWNBLQXKCNPJS-UHFFFAOYSA-N
XLogP3.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.82
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 20180749
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CID 25237692
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CID 57418331
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CID 3750928
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CID 4356380
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CID 8696534
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CID 8743613

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 19687997) is N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)Nc2ccc(Br)cc2Cl)CC1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is DNWNBLQXKCNPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN3O2S2/c18-12-1-6-16(15(19)11-12)21-17(26)22-7-9-23(10-8-22)27(24,25)14-4-2-13(20)3-5-14/h1-6,11H,7-10H2,(H,21,26).
What are the key properties of N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 492.82 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 19687997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).