1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide

C10H21N3O2S2 — CID 61123750

IUPAC1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide
SMILESCC(C)S(=O)(=O)NC1(C(N)=S)CCN(C)CC1
InChIInChI=1S/C10H21N3O2S2/c1-8(2)17(14,15)12-10(9(11)16)4-6-13(3)7-5-10/h8,12H,4-7H2,1-3H3,(H2,11,16)
InChIKeyFJBSGXWJXUXNTF-UHFFFAOYSA-N
MW279.43 g/mol
LogP0.06
Rot. Bonds4

About 1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide

1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide (PubChem CID 61123750) has the molecular formula C10H21N3O2S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide
PubChem CID61123750
Molecular FormulaC10H21N3O2S2
Molecular Weight279.43 g/mol
Exact Mass279.11
IUPAC Name1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide
SMILESCC(C)S(=O)(=O)NC1(C(N)=S)CCN(C)CC1
InChIInChI=1S/C10H21N3O2S2/c1-8(2)17(14,15)12-10(9(11)16)4-6-13(3)7-5-10/h8,12H,4-7H2,1-3H3,(H2,11,16)
InChIKeyFJBSGXWJXUXNTF-UHFFFAOYSA-N
XLogP0.06
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 50.06
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 1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide?
The IUPAC name of 1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide (CID 61123750) is 1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide.
What is the SMILES notation for 1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide?
The canonical SMILES for 1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide is CC(C)S(=O)(=O)NC1(C(N)=S)CCN(C)CC1.
What is the InChIKey of 1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide?
The InChIKey is FJBSGXWJXUXNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S2/c1-8(2)17(14,15)12-10(9(11)16)4-6-13(3)7-5-10/h8,12H,4-7H2,1-3H3,(H2,11,16).
What are the key properties of 1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide?
1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide has a molecular weight of 279.43 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide is sourced from PubChem (CID 61123750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).