1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea

C13H23N3O2S — CID 111506024

IUPAC1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
SMILESCC(CCO)CNC(=O)NCc1csc(C(C)C)n1
InChIInChI=1S/C13H23N3O2S/c1-9(2)12-16-11(8-19-12)7-15-13(18)14-6-10(3)4-5-17/h8-10,17H,4-7H2,1-3H3,(H2,14,15,18)
InChIKeyXSCLDBVVZQMBFG-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.08
Rot. Bonds7

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

1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 111506024) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
PubChem CID111506024
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
SMILESCC(CCO)CNC(=O)NCc1csc(C(C)C)n1
InChIInChI=1S/C13H23N3O2S/c1-9(2)12-16-11(8-19-12)7-15-13(18)14-6-10(3)4-5-17/h8-10,17H,4-7H2,1-3H3,(H2,14,15,18)
InChIKeyXSCLDBVVZQMBFG-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoylamino]acetic acid
CID 145463138
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol
CID 111436912
(3R)-3-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]pentan-1-ol
CID 97025644
methyl N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate
CID 110728086
2-chloro-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 166403785
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 110728040
1-N,4-N-bis[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide
CID 56561374
1-(4-hydroxy-2-methylbutyl)-3-(thiophen-3-ylmethyl)urea
CID 111504571
1-(1-hydroxy-4-methylpentan-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]urea
CID 111505742
1,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 75494045
butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)
CID 11612288
4-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 110728056

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea (CID 111506024) is 1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea is CC(CCO)CNC(=O)NCc1csc(C(C)C)n1.
What is the InChIKey of 1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is XSCLDBVVZQMBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(2)12-16-11(8-19-12)7-15-13(18)14-6-10(3)4-5-17/h8-10,17H,4-7H2,1-3H3,(H2,14,15,18).
What are the key properties of 1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 285.41 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbutyl)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 111506024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).