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

C12H21N3O2S — CID 111338458

IUPAC1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCCC(C)C(O)CNC(=O)NCc1scnc1C
InChIInChI=1S/C12H21N3O2S/c1-4-8(2)10(16)5-13-12(17)14-6-11-9(3)15-7-18-11/h7-8,10,16H,4-6H2,1-3H3,(H2,13,14,17)
InChIKeyLIBKCRQJWJXGHF-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.66
Rot. Bonds6

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

1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 111338458) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID111338458
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCCC(C)C(O)CNC(=O)NCc1scnc1C
InChIInChI=1S/C12H21N3O2S/c1-4-8(2)10(16)5-13-12(17)14-6-11-9(3)15-7-18-11/h7-8,10,16H,4-6H2,1-3H3,(H2,13,14,17)
InChIKeyLIBKCRQJWJXGHF-UHFFFAOYSA-N
XLogP1.66
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111115235
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-propylurea
CID 115612251
(2R)-2-hydroxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 130609015
(2S)-2-hydroxy-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 107839922
N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373165
2-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63681267
2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropanoic acid
CID 114898424
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
2-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethoxy]acetic acid
CID 63281019
1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111794675

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (CID 111338458) is 1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is CCC(C)C(O)CNC(=O)NCc1scnc1C.
What is the InChIKey of 1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is LIBKCRQJWJXGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-8(2)10(16)5-13-12(17)14-6-11-9(3)15-7-18-11/h7-8,10,16H,4-6H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 271.39 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methylpentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 111338458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).