1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea

C12H19N3O3S2 — CID 36509584

IUPAC1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)NCc2cccs2)CC1
InChIInChI=1S/C12H19N3O3S2/c1-20(17,18)15-6-4-10(5-7-15)14-12(16)13-9-11-3-2-8-19-11/h2-3,8,10H,4-7,9H2,1H3,(H2,13,14,16)
InChIKeyATDDOTHVYOKTNF-UHFFFAOYSA-N
MW317.44 g/mol
LogP0.97
Rot. Bonds4

About 1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea

1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 36509584) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea
PubChem CID36509584
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)NCc2cccs2)CC1
InChIInChI=1S/C12H19N3O3S2/c1-20(17,18)15-6-4-10(5-7-15)14-12(16)13-9-11-3-2-8-19-11/h2-3,8,10H,4-7,9H2,1H3,(H2,13,14,16)
InChIKeyATDDOTHVYOKTNF-UHFFFAOYSA-N
XLogP0.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea
CID 110706203
1-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(thiophen-2-ylmethyl)urea
CID 86998872
tert-butyl (3R)-3-(thiophen-2-ylmethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 95765272
1-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 95771302
1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea
CID 117235910
N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-thiophen-2-ylpropanamide
CID 110736265
1-(3,3-diphenylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 31989348
2-methyl-N-[1-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]piperidin-4-yl]propanamide
CID 55739363
1-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 3242699
1-benzyl-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 32525222
(1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133121826
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea
CID 100836010

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea (CID 36509584) is 1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea is CS(=O)(=O)N1CCC(NC(=O)NCc2cccs2)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is ATDDOTHVYOKTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-20(17,18)15-6-4-10(5-7-15)14-12(16)13-9-11-3-2-8-19-11/h2-3,8,10H,4-7,9H2,1H3,(H2,13,14,16).
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea?
1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 317.44 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 36509584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).