4-(benzenesulfonyl)piperazine-1-carbothioamide

C11H15N3O2S2 — CID 2052028

IUPAC4-(benzenesulfonyl)piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C11H15N3O2S2/c12-11(17)13-6-8-14(9-7-13)18(15,16)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,12,17)
InChIKeyNAGWOAKURWHOQD-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.24
Rot. Bonds2

About 4-(benzenesulfonyl)piperazine-1-carbothioamide

4-(benzenesulfonyl)piperazine-1-carbothioamide (PubChem CID 2052028) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-(benzenesulfonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)piperazine-1-carbothioamide
PubChem CID2052028
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC Name4-(benzenesulfonyl)piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C11H15N3O2S2/c12-11(17)13-6-8-14(9-7-13)18(15,16)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,12,17)
InChIKeyNAGWOAKURWHOQD-UHFFFAOYSA-N
XLogP0.24
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.24
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

4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
4-(benzenesulfonyl)morpholine-2-carbothioamide
CID 79674762
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
(1-aminocyclopentyl)-[4-(benzenesulfonyl)piperazin-1-yl]methanone
CID 119265347
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
3-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 119678301
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9496000
(1-aminocyclohexyl)-[4-(benzenesulfonyl)piperazin-1-yl]methanone;hydrochloride
CID 119265360

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(benzenesulfonyl)piperazine-1-carbothioamide (CID 2052028) is 4-(benzenesulfonyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(benzenesulfonyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(benzenesulfonyl)piperazine-1-carbothioamide is NC(=S)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)piperazine-1-carbothioamide?
The InChIKey is NAGWOAKURWHOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c12-11(17)13-6-8-14(9-7-13)18(15,16)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,12,17).
What are the key properties of 4-(benzenesulfonyl)piperazine-1-carbothioamide?
4-(benzenesulfonyl)piperazine-1-carbothioamide has a molecular weight of 285.39 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2052028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).