4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide

C8H17N3O2S2 — CID 61122963

IUPAC4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide
SMILESCN1CCC(NS(C)(=O)=O)(C(N)=S)CC1
InChIInChI=1S/C8H17N3O2S2/c1-11-5-3-8(4-6-11,7(9)14)10-15(2,12)13/h10H,3-6H2,1-2H3,(H2,9,14)
InChIKeyKGQCVLYNMPPFFJ-UHFFFAOYSA-N
MW251.38 g/mol
LogP-0.71
Rot. Bonds3

About 4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide

4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide (PubChem CID 61122963) has the molecular formula C8H17N3O2S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide
PubChem CID61122963
Molecular FormulaC8H17N3O2S2
Molecular Weight251.38 g/mol
Exact Mass251.08
IUPAC Name4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide
SMILESCN1CCC(NS(C)(=O)=O)(C(N)=S)CC1
InChIInChI=1S/C8H17N3O2S2/c1-11-5-3-8(4-6-11,7(9)14)10-15(2,12)13/h10H,3-6H2,1-2H3,(H2,9,14)
InChIKeyKGQCVLYNMPPFFJ-UHFFFAOYSA-N
XLogP-0.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide?
The IUPAC name of 4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide (CID 61122963) is 4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide?
The canonical SMILES for 4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide is CN1CCC(NS(C)(=O)=O)(C(N)=S)CC1.
What is the InChIKey of 4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide?
The InChIKey is KGQCVLYNMPPFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S2/c1-11-5-3-8(4-6-11,7(9)14)10-15(2,12)13/h10H,3-6H2,1-2H3,(H2,9,14).
What are the key properties of 4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide?
4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide has a molecular weight of 251.38 g/mol, XLogP of -0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methanesulfonamido)-1-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 61122963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).