N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide

C18H19Cl2N3O2S2 — CID 2208118

IUPACN-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19Cl2N3O2S2/c19-15-3-1-14(2-4-15)13-21-18(26)22-9-11-23(12-10-22)27(24,25)17-7-5-16(20)6-8-17/h1-8H,9-13H2,(H,21,26)
InChIKeyNUCRYGLVDKLOEX-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.37
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide

N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 2208118) has the molecular formula C18H19Cl2N3O2S2 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID2208118
Molecular FormulaC18H19Cl2N3O2S2
Molecular Weight444.41 g/mol
Exact Mass443.03
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19Cl2N3O2S2/c19-15-3-1-14(2-4-15)13-21-18(26)22-9-11-23(12-10-22)27(24,25)17-7-5-16(20)6-8-17/h1-8H,9-13H2,(H,21,26)
InChIKeyNUCRYGLVDKLOEX-UHFFFAOYSA-N
XLogP3.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.37
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

N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8743683
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1246654
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
4-(4-chlorophenyl)sulfonyl-N-[[4-(diethylcarbamoyl)phenyl]methyl]piperazine-1-carboxamide
CID 55795812
4-(4-chlorophenyl)sulfonyl-N-[[4-[methyl(propan-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxamide
CID 55794689
1-(4-chlorophenyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]urea
CID 108782077
N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2442236
N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2211578
N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3686007
N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide (CID 2208118) is N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is NUCRYGLVDKLOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2S2/c19-15-3-1-14(2-4-15)13-21-18(26)22-9-11-23(12-10-22)27(24,25)17-7-5-16(20)6-8-17/h1-8H,9-13H2,(H,21,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 444.41 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2208118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).