1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea

C13H23N3O2S — CID 109379520

IUPAC1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea
SMILESCc1cnc(NC(=O)NCC(C)(C)C(O)C(C)C)s1
InChIInChI=1S/C13H23N3O2S/c1-8(2)10(17)13(4,5)7-15-11(18)16-12-14-6-9(3)19-12/h6,8,10,17H,7H2,1-5H3,(H2,14,15,16,18)
InChIKeyHEAVSYNVNQAAIJ-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.62
Rot. Bonds5

About 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea (PubChem CID 109379520) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea
PubChem CID109379520
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea
SMILESCc1cnc(NC(=O)NCC(C)(C)C(O)C(C)C)s1
InChIInChI=1S/C13H23N3O2S/c1-8(2)10(17)13(4,5)7-15-11(18)16-12-14-6-9(3)19-12/h6,8,10,17H,7H2,1-5H3,(H2,14,15,16,18)
InChIKeyHEAVSYNVNQAAIJ-UHFFFAOYSA-N
XLogP2.62
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-hydroxybutyl)-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 71931128
(2S)-2-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
CID 107838128
ethyl 2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]acetate
CID 43384951
1-(2,2-difluoroethyl)-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 124607917
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 111473250
N-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]acetamide
CID 47196954
1-(1-hydroxypropan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 47196994
1-methyl-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 59293942
3-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
CID 61191664
2-chloro-N-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]propanamide
CID 43146246
2-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 104936646
1-ethoxy-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 127018306

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea (CID 109379520) is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea is Cc1cnc(NC(=O)NCC(C)(C)C(O)C(C)C)s1.
What is the InChIKey of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is HEAVSYNVNQAAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-8(2)10(17)13(4,5)7-15-11(18)16-12-14-6-9(3)19-12/h6,8,10,17H,7H2,1-5H3,(H2,14,15,16,18).
What are the key properties of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea?
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 285.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(5-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 109379520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).