1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea

C22H25N3O2S — CID 90546629

IUPAC1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea
SMILESCCCCOc1ccc(NC(=O)NCc2sc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C22H25N3O2S/c1-3-4-14-27-19-12-10-18(11-13-19)25-22(26)23-15-20-16(2)24-21(28-20)17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3,(H2,23,25,26)
InChIKeyQIJFNQBZIYXABB-UHFFFAOYSA-N
MW395.53 g/mol
LogP5.62
Rot. Bonds8

About 1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea

1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 90546629) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID90546629
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea
SMILESCCCCOc1ccc(NC(=O)NCc2sc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C22H25N3O2S/c1-3-4-14-27-19-12-10-18(11-13-19)25-22(26)23-15-20-16(2)24-21(28-20)17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3,(H2,23,25,26)
InChIKeyQIJFNQBZIYXABB-UHFFFAOYSA-N
XLogP5.62
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenoxy)-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
CID 90546349
1-(1,3-benzodioxol-5-yl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea
CID 90546597
2-(4-chlorophenoxy)-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
CID 90546287
N'-(4-butoxybenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 7970481
1-(2,4-dichlorophenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea
CID 90546628
2-(4-fluorophenyl)-N-(4-hexoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788224
1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 71795363
1-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea
CID 121123297
1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)urea
CID 56824094
1-amino-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119316972
2-(methylamino)-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]acetamide;hydrochloride
CID 119772200
1-(4-butoxyphenyl)-3-methylurea
CID 127511148

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea (CID 90546629) is 1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea is CCCCOc1ccc(NC(=O)NCc2sc(-c3ccccc3)nc2C)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is QIJFNQBZIYXABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-3-4-14-27-19-12-10-18(11-13-19)25-22(26)23-15-20-16(2)24-21(28-20)17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea?
1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 395.53 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 90546629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).