4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide

C11H24N3OS2+ — CID 87111685

IUPAC4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide
SMILESCN1CC[N+](CCCCS(C)=O)(C(N)=S)CC1
InChIInChI=1S/C11H23N3OS2/c1-13-5-8-14(9-6-13,11(12)16)7-3-4-10-17(2)15/h3-10H2,1-2H3,(H-,12,16)/p+1
InChIKeyYVSYDJFXAHQQQU-UHFFFAOYSA-O
MW278.47 g/mol
LogP0.15
Rot. Bonds5

About 4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide

4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide (PubChem CID 87111685) has the molecular formula C11H24N3OS2+ and a molecular weight of 278.47 g/mol. Its IUPAC name is 4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide
PubChem CID87111685
Molecular FormulaC11H24N3OS2+
Molecular Weight278.47 g/mol
Exact Mass278.14
IUPAC Name4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide
SMILESCN1CC[N+](CCCCS(C)=O)(C(N)=S)CC1
InChIInChI=1S/C11H23N3OS2/c1-13-5-8-14(9-6-13,11(12)16)7-3-4-10-17(2)15/h3-10H2,1-2H3,(H-,12,16)/p+1
InChIKeyYVSYDJFXAHQQQU-UHFFFAOYSA-O
XLogP0.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide?
The IUPAC name of 4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide (CID 87111685) is 4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide.
What is the SMILES notation for 4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide?
The canonical SMILES for 4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide is CN1CC[N+](CCCCS(C)=O)(C(N)=S)CC1.
What is the InChIKey of 4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide?
The InChIKey is YVSYDJFXAHQQQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H23N3OS2/c1-13-5-8-14(9-6-13,11(12)16)7-3-4-10-17(2)15/h3-10H2,1-2H3,(H-,12,16)/p+1.
What are the key properties of 4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide?
4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide has a molecular weight of 278.47 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylsulfinylbutyl)piperazin-1-ium-1-carbothioamide is sourced from PubChem (CID 87111685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).