1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea

C14H22N2O2S — CID 111454837

IUPAC1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)NC(C)C(C)CO)cc1
InChIInChI=1S/C14H22N2O2S/c1-10(9-17)11(2)16-14(18)15-8-12-4-6-13(19-3)7-5-12/h4-7,10-11,17H,8-9H2,1-3H3,(H2,15,16,18)
InChIKeyNPAVWCHEADTMTI-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.22
Rot. Bonds6

About 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea

1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea (PubChem CID 111454837) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea
PubChem CID111454837
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)NC(C)C(C)CO)cc1
InChIInChI=1S/C14H22N2O2S/c1-10(9-17)11(2)16-14(18)15-8-12-4-6-13(19-3)7-5-12/h4-7,10-11,17H,8-9H2,1-3H3,(H2,15,16,18)
InChIKeyNPAVWCHEADTMTI-UHFFFAOYSA-N
XLogP2.22
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111444613
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111455721
1-(4-hydroxy-3-methylbutan-2-yl)-3-(thiophen-3-ylmethyl)urea
CID 111454363
N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide
CID 119051485
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111455101
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454346
2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186573
1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 95759922
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 111454882
2-amino-3-methyl-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119747912
N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
CID 115166260

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea (CID 111454837) is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea is CSc1ccc(CNC(=O)NC(C)C(C)CO)cc1.
What is the InChIKey of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea?
The InChIKey is NPAVWCHEADTMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(9-17)11(2)16-14(18)15-8-12-4-6-13(19-3)7-5-12/h4-7,10-11,17H,8-9H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea?
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea has a molecular weight of 282.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 111454837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).