4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide

C18H21N3O2S2 — CID 2443926

IUPAC4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C18H21N3O2S2/c22-25(23,17-9-5-2-6-10-17)21-13-11-20(12-14-21)18(24)19-15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,19,24)
InChIKeyNLPPLQGIDGYULU-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.07
Rot. Bonds4

About 4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide

4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide (PubChem CID 2443926) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide
PubChem CID2443926
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C18H21N3O2S2/c22-25(23,17-9-5-2-6-10-17)21-13-11-20(12-14-21)18(24)19-15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,19,24)
InChIKeyNLPPLQGIDGYULU-UHFFFAOYSA-N
XLogP2.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.07
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

1-(Benzenesulfonyl)-4-benzylpiperazine
CID 711024
4-[2-[4-[(4-Methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CID 157010568
4-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 9207921
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 4794396
1-Benzyl-4-[(4-methylphenyl)sulfonyl]piperazine
CID 703908
1-(Benzenesulfonyl)-4-methyl-2-phenylpiperazine
CID 16317268
1-[4-(3-Benzyl-tetrahydro-pyrimidine-1-sulfonyl)-benzenesulfonyl]-azepane
CID 645963
4-(3-Benzyl-tetrahydro-pyrimidine-1-sulfonyl)-N-cyclopentyl-benzenesulfonamide
CID 647278
4-(3-Benzyl-tetrahydro-pyrimidine-1-sulfonyl)-N-isobutyl-benzenesulfonamide
CID 654561
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
N-benzyl-4-(4-fluorobenzenesulfonyl)piperazine-1-carbothioamide
CID 2442071
N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2442236

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide?
The IUPAC name of 4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide (CID 2443926) is 4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide is O=S(=O)(c1ccccc1)N1CCN(C(=S)NCc2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide?
The InChIKey is NLPPLQGIDGYULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c22-25(23,17-9-5-2-6-10-17)21-13-11-20(12-14-21)18(24)19-15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,19,24).
What are the key properties of 4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide?
4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide has a molecular weight of 375.52 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide is sourced from PubChem (CID 2443926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).