1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea

C15H27N3O2S — CID 111841005

IUPAC1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1cnc(C(C)NC(=O)NCC(C)(O)CCC(C)C)s1
InChIInChI=1S/C15H27N3O2S/c1-10(2)6-7-15(5,20)9-17-14(19)18-12(4)13-16-8-11(3)21-13/h8,10,12,20H,6-7,9H2,1-5H3,(H2,17,18,19)
InChIKeyRDASGYKQXCNNMV-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.00
Rot. Bonds7

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

1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 111841005) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
PubChem CID111841005
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1cnc(C(C)NC(=O)NCC(C)(O)CCC(C)C)s1
InChIInChI=1S/C15H27N3O2S/c1-10(2)6-7-15(5,20)9-17-14(19)18-12(4)13-16-8-11(3)21-13/h8,10,12,20H,6-7,9H2,1-5H3,(H2,17,18,19)
InChIKeyRDASGYKQXCNNMV-UHFFFAOYSA-N
XLogP3.00
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111796846
1-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113251523
1-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propylurea
CID 115680005
2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 113387472
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 124855445
2-[(2-methylpropan-2-yl)oxy]-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 112629805
1-(2-ethyl-2-hydroxybutyl)-3-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea
CID 111796850
1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea
CID 111455658
3-hydroxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutanamide
CID 110025690
(2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride
CID 119898119
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111455276
(2S)-2-amino-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pentanamide;dihydrochloride
CID 119898142

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea (CID 111841005) is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea is Cc1cnc(C(C)NC(=O)NCC(C)(O)CCC(C)C)s1.
What is the InChIKey of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is RDASGYKQXCNNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-10(2)6-7-15(5,20)9-17-14(19)18-12(4)13-16-8-11(3)21-13/h8,10,12,20H,6-7,9H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea?
1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 313.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 111841005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).