4-methylsulfonylpiperazine-1-carbothioamide

C6H13N3O2S2 — CID 59945711

IUPAC4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(N)=S)CC1
InChIInChI=1S/C6H13N3O2S2/c1-13(10,11)9-4-2-8(3-5-9)6(7)12/h2-5H2,1H3,(H2,7,12)
InChIKeyLNDIUQSJBDNZKN-UHFFFAOYSA-N
MW223.32 g/mol
LogP-1.19
Rot. Bonds1

About 4-methylsulfonylpiperazine-1-carbothioamide

4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 59945711) has the molecular formula C6H13N3O2S2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID59945711
Molecular FormulaC6H13N3O2S2
Molecular Weight223.32 g/mol
Exact Mass223.04
IUPAC Name4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(N)=S)CC1
InChIInChI=1S/C6H13N3O2S2/c1-13(10,11)9-4-2-8(3-5-9)6(7)12/h2-5H2,1H3,(H2,7,12)
InChIKeyLNDIUQSJBDNZKN-UHFFFAOYSA-N
XLogP-1.19
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 5-1.19
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

aziridine-1-carbothioamide
CID 14475557
N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide
CID 19687943
4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide
CID 63004555
4-(benzenesulfonyl)piperazine-1-carbothioamide
CID 2052028
(2-aminocyclopropyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 82235812
(4-methylsulfonylpiperazin-1-yl)-piperidin-1-ylmethanone
CID 113220293
2-amino-2-ethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 79810147
4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
CID 59072038
3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one
CID 127125189
2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 82308981
N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17297988
2-(2-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62994159

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of 4-methylsulfonylpiperazine-1-carbothioamide (CID 59945711) is 4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for 4-methylsulfonylpiperazine-1-carbothioamide is CS(=O)(=O)N1CCN(C(N)=S)CC1.
What is the InChIKey of 4-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is LNDIUQSJBDNZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2S2/c1-13(10,11)9-4-2-8(3-5-9)6(7)12/h2-5H2,1H3,(H2,7,12).
What are the key properties of 4-methylsulfonylpiperazine-1-carbothioamide?
4-methylsulfonylpiperazine-1-carbothioamide has a molecular weight of 223.32 g/mol, XLogP of -1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 59945711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).