1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea

C12H19N3O3S2 — CID 136516934

IUPAC1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea
SMILESCc1cscc1NC(=O)NC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H19N3O3S2/c1-9-7-19-8-11(9)14-12(16)13-10-4-3-5-15(6-10)20(2,17)18/h7-8,10H,3-6H2,1-2H3,(H2,13,14,16)
InChIKeyJCTMEQXNCDTFHK-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.60
Rot. Bonds3

About 1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea

1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea (PubChem CID 136516934) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea
PubChem CID136516934
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea
SMILESCc1cscc1NC(=O)NC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H19N3O3S2/c1-9-7-19-8-11(9)14-12(16)13-10-4-3-5-15(6-10)20(2,17)18/h7-8,10H,3-6H2,1-2H3,(H2,13,14,16)
InChIKeyJCTMEQXNCDTFHK-UHFFFAOYSA-N
XLogP1.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779137
1-cyclopropyl-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94211342
1-(1-methylsulfonylpiperidin-3-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
CID 47745330
1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
CID 47743658
N-(1-methylsulfonylpiperidin-3-yl)thiadiazole-4-carboxamide
CID 47403736
1-(1-methylsulfonylpiperidin-3-yl)-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea
CID 56568082
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
4-methyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910179
1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 95193485
2,3-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910133
4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
CID 119182615
5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid
CID 119182612

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea (CID 136516934) is 1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea is Cc1cscc1NC(=O)NC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea?
The InChIKey is JCTMEQXNCDTFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-9-7-19-8-11(9)14-12(16)13-10-4-3-5-15(6-10)20(2,17)18/h7-8,10H,3-6H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea?
1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea has a molecular weight of 317.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea is sourced from PubChem (CID 136516934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).