1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

C16H21N3O2S — CID 111506869

IUPAC1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)NC(CCCO)c2ccccc2)s1
InChIInChI=1S/C16H21N3O2S/c1-12-10-17-15(22-12)11-18-16(21)19-14(8-5-9-20)13-6-3-2-4-7-13/h2-4,6-7,10,14,20H,5,8-9,11H2,1H3,(H2,18,19,21)
InChIKeyDSOPWGQAFZZOOU-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.76
Rot. Bonds7

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

1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (PubChem CID 111506869) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
PubChem CID111506869
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)NC(CCCO)c2ccccc2)s1
InChIInChI=1S/C16H21N3O2S/c1-12-10-17-15(22-12)11-18-16(21)19-14(8-5-9-20)13-6-3-2-4-7-13/h2-4,6-7,10,14,20H,5,8-9,11H2,1H3,(H2,18,19,21)
InChIKeyDSOPWGQAFZZOOU-UHFFFAOYSA-N
XLogP2.76
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxy-1-phenylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
CID 111861043
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 97008326
1-(4-hydroxy-1-phenylbutyl)-3-[(4-methylphenyl)methyl]urea
CID 111450237
1-(4-hydroxy-1-phenylbutyl)-3-(5-methylthiophen-2-yl)urea
CID 111486785
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-hydroxy-1-phenylbutyl)urea
CID 111455415
5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid
CID 114128702
1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 111454513
2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 114128695
1-(5-ethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 111475690
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111455236
1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 97008333
1-(4-hydroxy-1-phenylbutyl)-3-prop-2-enylurea
CID 111453791

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The IUPAC name of 1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (CID 111506869) is 1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The canonical SMILES for 1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is Cc1cnc(CNC(=O)NC(CCCO)c2ccccc2)s1.
What is the InChIKey of 1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The InChIKey is DSOPWGQAFZZOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12-10-17-15(22-12)11-18-16(21)19-14(8-5-9-20)13-6-3-2-4-7-13/h2-4,6-7,10,14,20H,5,8-9,11H2,1H3,(H2,18,19,21).
What are the key properties of 1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea has a molecular weight of 319.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is sourced from PubChem (CID 111506869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).