1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide

C11H22N4O2S2 — CID 61123382

IUPAC1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide
SMILESCN1CCC(NS(=O)(=O)N2CCCC2)(C(N)=S)CC1
InChIInChI=1S/C11H22N4O2S2/c1-14-8-4-11(5-9-14,10(12)18)13-19(16,17)15-6-2-3-7-15/h13H,2-9H2,1H3,(H2,12,18)
InChIKeyVJTPRWHTNVHCHS-UHFFFAOYSA-N
MW306.46 g/mol
LogP-0.33
Rot. Bonds4

About 1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide

1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide (PubChem CID 61123382) has the molecular formula C11H22N4O2S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide
PubChem CID61123382
Molecular FormulaC11H22N4O2S2
Molecular Weight306.46 g/mol
Exact Mass306.12
IUPAC Name1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide
SMILESCN1CCC(NS(=O)(=O)N2CCCC2)(C(N)=S)CC1
InChIInChI=1S/C11H22N4O2S2/c1-14-8-4-11(5-9-14,10(12)18)13-19(16,17)15-6-2-3-7-15/h13H,2-9H2,1H3,(H2,12,18)
InChIKeyVJTPRWHTNVHCHS-UHFFFAOYSA-N
XLogP-0.33
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide
CID 114808187
8-Ethyl-2lambda6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 146394754
8-Tert-butyl-2lambda6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 155396956
8-Propan-2-yl-2lambda6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 167214339
8-Ethyl-3-methyl-2lambda6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 167344986
N-[4-(aminomethyl)-1-methylpiperidin-4-yl]pyrrolidine-1-sulfonamide
CID 28940554
2-Methyl-2-[(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide
CID 61119053
4-(Diethylsulfamoylamino)-1-methylpiperidine-4-carbothioamide
CID 61121992
1-Methyl-4-(piperidin-1-ylsulfonylamino)piperidine-4-carbothioamide
CID 61121993
2-Methyl-2-(piperidin-1-ylsulfonylamino)butanethioamide
CID 61122682
2-Methyl-2-[(4-methylpiperidin-1-yl)sulfonylamino]butanethioamide
CID 61122684
4-(Methanesulfonamido)-1-methylpiperidine-4-carbothioamide
CID 61122963

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide?
The IUPAC name of 1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide (CID 61123382) is 1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide.
What is the SMILES notation for 1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide?
The canonical SMILES for 1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide is CN1CCC(NS(=O)(=O)N2CCCC2)(C(N)=S)CC1.
What is the InChIKey of 1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide?
The InChIKey is VJTPRWHTNVHCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2S2/c1-14-8-4-11(5-9-14,10(12)18)13-19(16,17)15-6-2-3-7-15/h13H,2-9H2,1H3,(H2,12,18).
What are the key properties of 1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide?
1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide has a molecular weight of 306.46 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide is sourced from PubChem (CID 61123382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).