1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea

C15H24N2O2S — CID 95774131

IUPAC1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea
SMILESC[C@H](CCO)NC(=O)Nc1ccc(SC(C)(C)C)cc1
InChIInChI=1S/C15H24N2O2S/c1-11(9-10-18)16-14(19)17-12-5-7-13(8-6-12)20-15(2,3)4/h5-8,11,18H,9-10H2,1-4H3,(H2,16,17,19)/t11-/m1/s1
InChIKeyJNWKXQKNKMNJFI-LLVKDONJSA-N
MW296.44 g/mol
LogP3.47
Rot. Bonds5

About 1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea

1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea (PubChem CID 95774131) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea
PubChem CID95774131
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea
SMILESC[C@H](CCO)NC(=O)Nc1ccc(SC(C)(C)C)cc1
InChIInChI=1S/C15H24N2O2S/c1-11(9-10-18)16-14(19)17-12-5-7-13(8-6-12)20-15(2,3)4/h5-8,11,18H,9-10H2,1-4H3,(H2,16,17,19)/t11-/m1/s1
InChIKeyJNWKXQKNKMNJFI-LLVKDONJSA-N
XLogP3.47
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)-3-[(2S)-4-hydroxybutan-2-yl]urea
CID 86702389
1-(4-hydroxybutan-2-yl)-3-phenylurea
CID 78998445
1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754830
(2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide
CID 119315495
1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea
CID 146089010
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610
1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea
CID 110929129
2-amino-N-(4-tert-butylsulfanylphenyl)pentanamide;hydrochloride
CID 119315516
1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea
CID 11380177
1-(4-acetylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 103709885
1-(4-butan-2-ylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 11736822
1-(4-butan-2-ylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 11149383

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea?
The IUPAC name of 1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea (CID 95774131) is 1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea is C[C@H](CCO)NC(=O)Nc1ccc(SC(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea?
The InChIKey is JNWKXQKNKMNJFI-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-11(9-10-18)16-14(19)17-12-5-7-13(8-6-12)20-15(2,3)4/h5-8,11,18H,9-10H2,1-4H3,(H2,16,17,19)/t11-/m1/s1.
What are the key properties of 1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea?
1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea has a molecular weight of 296.44 g/mol, XLogP of 3.47, 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-[(2R)-4-hydroxybutan-2-yl]urea is sourced from PubChem (CID 95774131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).