2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide

C12H21N5O2S2 — CID 63625246

IUPAC2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide
SMILESCc1nc(S(=O)(=O)NC2CCN(CC(N)=S)CC2)cn1C
InChIInChI=1S/C12H21N5O2S2/c1-9-14-12(8-16(9)2)21(18,19)15-10-3-5-17(6-4-10)7-11(13)20/h8,10,15H,3-7H2,1-2H3,(H2,13,20)
InChIKeyNCHOTHDFALXDQD-UHFFFAOYSA-N
MW331.47 g/mol
LogP-0.24
Rot. Bonds5

About 2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide

2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide (PubChem CID 63625246) has the molecular formula C12H21N5O2S2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide
PubChem CID63625246
Molecular FormulaC12H21N5O2S2
Molecular Weight331.47 g/mol
Exact Mass331.11
IUPAC Name2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide
SMILESCc1nc(S(=O)(=O)NC2CCN(CC(N)=S)CC2)cn1C
InChIInChI=1S/C12H21N5O2S2/c1-9-14-12(8-16(9)2)21(18,19)15-10-3-5-17(6-4-10)7-11(13)20/h8,10,15H,3-7H2,1-2H3,(H2,13,20)
InChIKeyNCHOTHDFALXDQD-UHFFFAOYSA-N
XLogP-0.24
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminocyclohexyl)-1,2-dimethylimidazole-4-sulfonamide
CID 62063676
1,2-dimethyl-N-[4-(methylamino)cyclohexyl]imidazole-4-sulfonamide
CID 62063852
N-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]-1,2-dimethylimidazole-4-sulfonamide
CID 25044708
2-[4-(methylsulfamoylamino)piperidin-1-yl]ethanethioamide
CID 114808399
N-[2-(hydroxymethyl)cyclopentyl]-1,2-dimethylimidazole-4-sulfonamide
CID 103836016
[(1,2-dimethylimidazol-4-yl)sulfonylamino]thiourea
CID 65214168
2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]pentanethioamide
CID 62061405
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
CID 62062084
2-[4-(cyclopentylsulfonylamino)piperidin-1-yl]ethanethioamide
CID 105361155
2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 64816640
N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide
CID 64591191
1-ethyl-N-(4-hydroxycyclohexyl)-2-methylimidazole-4-sulfonamide
CID 62065886

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide (CID 63625246) is 2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide is Cc1nc(S(=O)(=O)NC2CCN(CC(N)=S)CC2)cn1C.
What is the InChIKey of 2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide?
The InChIKey is NCHOTHDFALXDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S2/c1-9-14-12(8-16(9)2)21(18,19)15-10-3-5-17(6-4-10)7-11(13)20/h8,10,15H,3-7H2,1-2H3,(H2,13,20).
What are the key properties of 2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide?
2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide has a molecular weight of 331.47 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]piperidin-1-yl]ethanethioamide is sourced from PubChem (CID 63625246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).