1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea

C16H26N2O2S — CID 111754830

IUPAC1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
SMILESCC(C)(CCO)NC(=O)Nc1ccc(SC(C)(C)C)cc1
InChIInChI=1S/C16H26N2O2S/c1-15(2,3)21-13-8-6-12(7-9-13)17-14(20)18-16(4,5)10-11-19/h6-9,19H,10-11H2,1-5H3,(H2,17,18,20)
InChIKeyPIZPXASKBWFFRP-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.86
Rot. Bonds5

About 1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea

1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea (PubChem CID 111754830) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
PubChem CID111754830
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
SMILESCC(C)(CCO)NC(=O)Nc1ccc(SC(C)(C)C)cc1
InChIInChI=1S/C16H26N2O2S/c1-15(2,3)21-13-8-6-12(7-9-13)17-14(20)18-16(4,5)10-11-19/h6-9,19H,10-11H2,1-5H3,(H2,17,18,20)
InChIKeyPIZPXASKBWFFRP-UHFFFAOYSA-N
XLogP3.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea
CID 95774131
1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea
CID 111926767
1-(3,5-dimethylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754283
4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide
CID 118770134
1-(3,5-difluorophenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754526
2-(4-acetamidophenyl)-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 115869949
1-(4-hydroxy-2-methylbutan-2-yl)-3-pyridin-3-ylurea
CID 111519668
1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(1,3-thiazol-2-yl)phenyl]urea
CID 111754482
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754895
1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754626
1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea
CID 111925837
1-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 111976910

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The IUPAC name of 1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea (CID 111754830) is 1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea is CC(C)(CCO)NC(=O)Nc1ccc(SC(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The InChIKey is PIZPXASKBWFFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-15(2,3)21-13-8-6-12(7-9-13)17-14(20)18-16(4,5)10-11-19/h6-9,19H,10-11H2,1-5H3,(H2,17,18,20).
What are the key properties of 1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea?
1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea has a molecular weight of 310.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea is sourced from PubChem (CID 111754830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).