1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

C17H23N3O2S — CID 75444938

IUPAC1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)N(Cc2ccccc2)CC(C)(C)O)s1
InChIInChI=1S/C17H23N3O2S/c1-13-9-18-15(23-13)10-19-16(21)20(12-17(2,3)22)11-14-7-5-4-6-8-14/h4-9,22H,10-12H2,1-3H3,(H,19,21)
InChIKeyPUYOXMWHXYWYQQ-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.93
Rot. Bonds6

About 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (PubChem CID 75444938) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
PubChem CID75444938
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)N(Cc2ccccc2)CC(C)(C)O)s1
InChIInChI=1S/C17H23N3O2S/c1-13-9-18-15(23-13)10-19-16(21)20(12-17(2,3)22)11-14-7-5-4-6-8-14/h4-9,22H,10-12H2,1-3H3,(H,19,21)
InChIKeyPUYOXMWHXYWYQQ-UHFFFAOYSA-N
XLogP2.93
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The IUPAC name of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (CID 75444938) is 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The canonical SMILES for 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is Cc1cnc(CNC(=O)N(Cc2ccccc2)CC(C)(C)O)s1.
What is the InChIKey of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The InChIKey is PUYOXMWHXYWYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-9-18-15(23-13)10-19-16(21)20(12-17(2,3)22)11-14-7-5-4-6-8-14/h4-9,22H,10-12H2,1-3H3,(H,19,21).
What are the key properties of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea has a molecular weight of 333.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is sourced from PubChem (CID 75444938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).