2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide

C10H17N5O2S2 — CID 63627352

IUPAC2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCC(NS(=O)(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C10H17N5O2S2/c11-10(18)7-15-3-1-8(2-4-15)14-19(16,17)9-5-12-13-6-9/h5-6,8,14H,1-4,7H2,(H2,11,18)(H,12,13)
InChIKeyKOMODRXPSCMDDM-UHFFFAOYSA-N
MW303.41 g/mol
LogP-0.56
Rot. Bonds5

About 2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide

2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide (PubChem CID 63627352) has the molecular formula C10H17N5O2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide
PubChem CID63627352
Molecular FormulaC10H17N5O2S2
Molecular Weight303.41 g/mol
Exact Mass303.08
IUPAC Name2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCC(NS(=O)(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C10H17N5O2S2/c11-10(18)7-15-3-1-8(2-4-15)14-19(16,17)9-5-12-13-6-9/h5-6,8,14H,1-4,7H2,(H2,11,18)(H,12,13)
InChIKeyKOMODRXPSCMDDM-UHFFFAOYSA-N
XLogP-0.56
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide (CID 63627352) is 2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide is NC(=S)CN1CCC(NS(=O)(=O)c2cn[nH]c2)CC1.
What is the InChIKey of 2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide?
The InChIKey is KOMODRXPSCMDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2S2/c11-10(18)7-15-3-1-8(2-4-15)14-19(16,17)9-5-12-13-6-9/h5-6,8,14H,1-4,7H2,(H2,11,18)(H,12,13).
What are the key properties of 2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide?
2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide has a molecular weight of 303.41 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrazol-4-ylsulfonylamino)piperidin-1-yl]ethanethioamide is sourced from PubChem (CID 63627352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).