1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

C16H21N3O2S — CID 109389967

IUPAC1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCCc1ccc(C(CO)NC(=O)NCc2scnc2C)cc1
InChIInChI=1S/C16H21N3O2S/c1-3-12-4-6-13(7-5-12)14(9-20)19-16(21)17-8-15-11(2)18-10-22-15/h4-7,10,14,20H,3,8-9H2,1-2H3,(H2,17,19,21)
InChIKeyOCZJYVLQNNRFSE-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.55
Rot. Bonds6

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

1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 109389967) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID109389967
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCCc1ccc(C(CO)NC(=O)NCc2scnc2C)cc1
InChIInChI=1S/C16H21N3O2S/c1-3-12-4-6-13(7-5-12)14(9-20)19-16(21)17-8-15-11(2)18-10-22-15/h4-7,10,14,20H,3,8-9H2,1-2H3,(H2,17,19,21)
InChIKeyOCZJYVLQNNRFSE-UHFFFAOYSA-N
XLogP2.55
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
CID 96518675
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111455236
1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-(thiophen-2-ylmethyl)urea
CID 109379632
(2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 63283721
N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373165
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-propylurea
CID 115612251
4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000939
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-(4-ethylphenyl)-2-hydroxyethyl]urea
CID 109390070
1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111115235
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111282883
1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111794675
1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111338458

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (CID 109389967) is 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is CCc1ccc(C(CO)NC(=O)NCc2scnc2C)cc1.
What is the InChIKey of 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is OCZJYVLQNNRFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-12-4-6-13(7-5-12)14(9-20)19-16(21)17-8-15-11(2)18-10-22-15/h4-7,10,14,20H,3,8-9H2,1-2H3,(H2,17,19,21).
What are the key properties of 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 319.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 109389967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).