1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea

C16H26N2O2S — CID 111439069

IUPAC1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea
SMILESCSCC(C)(O)CNC(=O)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C16H26N2O2S/c1-12-5-7-14(8-6-12)13(2)9-17-15(19)18-10-16(3,20)11-21-4/h5-8,13,20H,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyKMIDZRJQKZOPCK-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.51
Rot. Bonds7

About 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea

1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea (PubChem CID 111439069) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea
PubChem CID111439069
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea
SMILESCSCC(C)(O)CNC(=O)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C16H26N2O2S/c1-12-5-7-14(8-6-12)13(2)9-17-15(19)18-10-16(3,20)11-21-4/h5-8,13,20H,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyKMIDZRJQKZOPCK-UHFFFAOYSA-N
XLogP2.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438060
1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea
CID 111506589
1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438333
1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(2-methoxyethyl)urea
CID 90523244
1-[2-methyl-2-(4-methylphenyl)propyl]-3-(2-methylpropyl)urea
CID 113214142
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438054
2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
CID 103773569
1-(furan-2-ylmethyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111437101
2-amino-2-(4-methylphenyl)-N-[2-(4-methylphenyl)propyl]acetamide
CID 120668682
1-amino-N-[2-(4-methylphenyl)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119795744
2-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylacetamide
CID 106247688
1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95981164

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea?
The IUPAC name of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea (CID 111439069) is 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea is CSCC(C)(O)CNC(=O)NCC(C)c1ccc(C)cc1.
What is the InChIKey of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea?
The InChIKey is KMIDZRJQKZOPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12-5-7-14(8-6-12)13(2)9-17-15(19)18-10-16(3,20)11-21-4/h5-8,13,20H,9-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea?
1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea has a molecular weight of 310.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea is sourced from PubChem (CID 111439069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).