1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea

C20H22N4O2S — CID 122162318

IUPAC1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
SMILESCCCCOc1ccc(NC(=O)NCc2nccnc2-c2ccsc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-2-3-11-26-17-6-4-16(5-7-17)24-20(25)23-13-18-19(22-10-9-21-18)15-8-12-27-14-15/h4-10,12,14H,2-3,11,13H2,1H3,(H2,23,24,25)
InChIKeyDKBZEXGLCOPPDR-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.71
Rot. Bonds8

About 1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea

1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea (PubChem CID 122162318) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
PubChem CID122162318
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
SMILESCCCCOc1ccc(NC(=O)NCc2nccnc2-c2ccsc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-2-3-11-26-17-6-4-16(5-7-17)24-20(25)23-13-18-19(22-10-9-21-18)15-8-12-27-14-15/h4-10,12,14H,2-3,11,13H2,1H3,(H2,23,24,25)
InChIKeyDKBZEXGLCOPPDR-UHFFFAOYSA-N
XLogP4.71
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
CID 122276965
1-propyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
CID 122276968
1-quinolin-6-yl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
CID 122276944
1-(4-butoxyphenyl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606344
1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
CID 122246182
1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
CID 122275516
1-(4-butoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 118784639
6-methoxy-N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide
CID 122162306
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5217676
1-ethyl-3-(4-propoxyphenyl)urea
CID 115881886
1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea
CID 90546629

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea (CID 122162318) is 1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea is CCCCOc1ccc(NC(=O)NCc2nccnc2-c2ccsc2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
The InChIKey is DKBZEXGLCOPPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-2-3-11-26-17-6-4-16(5-7-17)24-20(25)23-13-18-19(22-10-9-21-18)15-8-12-27-14-15/h4-10,12,14H,2-3,11,13H2,1H3,(H2,23,24,25).
What are the key properties of 1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea has a molecular weight of 382.49 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea is sourced from PubChem (CID 122162318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).