3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea

C22H31N3OS — CID 17325194

IUPAC3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea
SMILESCc1cccc(NC(=O)N(Cc2cccs2)C2CC(C)(C)NC(C)(C)C2)c1
InChIInChI=1S/C22H31N3OS/c1-16-8-6-9-17(12-16)23-20(26)25(15-19-10-7-11-27-19)18-13-21(2,3)24-22(4,5)14-18/h6-12,18,24H,13-15H2,1-5H3,(H,23,26)
InChIKeyMRUZBHBIVRLCII-UHFFFAOYSA-N
MW385.58 g/mol
LogP5.40
Rot. Bonds4

About 3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea

3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea (PubChem CID 17325194) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea
PubChem CID17325194
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea
SMILESCc1cccc(NC(=O)N(Cc2cccs2)C2CC(C)(C)NC(C)(C)C2)c1
InChIInChI=1S/C22H31N3OS/c1-16-8-6-9-17(12-16)23-20(26)25(15-19-10-7-11-27-19)18-13-21(2,3)24-22(4,5)14-18/h6-12,18,24H,13-15H2,1-5H3,(H,23,26)
InChIKeyMRUZBHBIVRLCII-UHFFFAOYSA-N
XLogP5.40
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-ethylpiperidin-4-yl)-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)urea
CID 20908177
3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 24528963
1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea
CID 71895963
2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4575174
N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3382393
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767
1-(furan-3-ylmethyl)-3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)urea
CID 90583385
1-cyclopentyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)urea
CID 54999134
3-tert-butyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)urea
CID 113224633
N'-methyl-N-(3-methylphenyl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62560213
1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea
CID 54949101
3-(2-ethylphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 17383976

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea (CID 17325194) is 3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea is Cc1cccc(NC(=O)N(Cc2cccs2)C2CC(C)(C)NC(C)(C)C2)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea?
The InChIKey is MRUZBHBIVRLCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-16-8-6-9-17(12-16)23-20(26)25(15-19-10-7-11-27-19)18-13-21(2,3)24-22(4,5)14-18/h6-12,18,24H,13-15H2,1-5H3,(H,23,26).
What are the key properties of 3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea?
3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea has a molecular weight of 385.58 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 17325194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).