1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea

C20H21N3O2S — CID 2814277

IUPAC1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3cccs3)cn2)cc1
InChIInChI=1S/C20H21N3O2S/c1-20(2,3)14-6-9-16(10-7-14)25-17-11-8-15(13-21-17)22-19(24)23-18-5-4-12-26-18/h4-13H,1-3H3,(H2,22,23,24)
InChIKeyWHPXLXLWIAUZPI-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.88
Rot. Bonds4

About 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea

1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea (PubChem CID 2814277) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea
PubChem CID2814277
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3cccs3)cn2)cc1
InChIInChI=1S/C20H21N3O2S/c1-20(2,3)14-6-9-16(10-7-14)25-17-11-8-15(13-21-17)22-19(24)23-18-5-4-12-26-18/h4-13H,1-3H3,(H2,22,23,24)
InChIKeyWHPXLXLWIAUZPI-UHFFFAOYSA-N
XLogP5.88
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-(4-fluorophenyl)urea
CID 2814280
2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid
CID 2814281
1-(2-methoxypyrimidin-5-yl)-3-thiophen-2-ylurea
CID 122301728
1-(4-methoxyphenyl)-3-[6-(4-methylphenoxy)-3-pyridinyl]urea
CID 42691260
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-thiophen-2-ylurea
CID 122305717
2-[bis(4-hydroxyphenyl)methyl]-N-[6-(4-tert-butylphenoxy)-3-pyridinyl]benzamide
CID 15296786
3-[6-(4-fluorophenoxy)-3-pyridinyl]-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 55743890
3-amino-2-methyl-N-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]butanamide
CID 120503762
N-[6-[4-(1-hydroxyethyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 18673964
2-methyl-3-(methylamino)-N-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]propanamide
CID 119878544
1-(4-bromophenyl)-3-thiophen-2-ylurea
CID 108889102
2-amino-2-methyl-N-(6-phenoxy-3-pyridinyl)pentanamide
CID 119849182

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea (CID 2814277) is 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea is CC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3cccs3)cn2)cc1.
What is the InChIKey of 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea?
The InChIKey is WHPXLXLWIAUZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-20(2,3)14-6-9-16(10-7-14)25-17-11-8-15(13-21-17)22-19(24)23-18-5-4-12-26-18/h4-13H,1-3H3,(H2,22,23,24).
What are the key properties of 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea?
1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea has a molecular weight of 367.47 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea is sourced from PubChem (CID 2814277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).