1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

C13H23N3O2S — CID 111115235

IUPAC1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCCC(CC)C(O)CNC(=O)NCc1scnc1C
InChIInChI=1S/C13H23N3O2S/c1-4-10(5-2)11(17)6-14-13(18)15-7-12-9(3)16-8-19-12/h8,10-11,17H,4-7H2,1-3H3,(H2,14,15,18)
InChIKeyKNZZLEMHEVJTAR-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.05
Rot. Bonds7

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

1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 111115235) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID111115235
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCCC(CC)C(O)CNC(=O)NCc1scnc1C
InChIInChI=1S/C13H23N3O2S/c1-4-10(5-2)11(17)6-14-13(18)15-7-12-9(3)16-8-19-12/h8,10-11,17H,4-7H2,1-3H3,(H2,14,15,18)
InChIKeyKNZZLEMHEVJTAR-UHFFFAOYSA-N
XLogP2.05
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111338458
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-propylurea
CID 115612251
(2S)-2-hydroxy-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 107839922
(2R)-2-hydroxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 130609015
N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373165
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111603963
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
CID 96518675
(2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 63283721
2-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 63283874
1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111794675
1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 111450720
2,2-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373273

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (CID 111115235) is 1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is CCC(CC)C(O)CNC(=O)NCc1scnc1C.
What is the InChIKey of 1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is KNZZLEMHEVJTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-10(5-2)11(17)6-14-13(18)15-7-12-9(3)16-8-19-12/h8,10-11,17H,4-7H2,1-3H3,(H2,14,15,18).
What are the key properties of 1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 285.41 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 111115235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).