1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea

C12H18N2O2S — CID 110929129

IUPAC1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea
SMILESCSCc1ccc(NC(=O)NC(C)CO)cc1
InChIInChI=1S/C12H18N2O2S/c1-9(7-15)13-12(16)14-11-5-3-10(4-6-11)8-17-2/h3-6,9,15H,7-8H2,1-2H3,(H2,13,14,16)
InChIKeySNDZIJPFMLOBEJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.05
Rot. Bonds5

About 1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea

1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea (PubChem CID 110929129) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea
PubChem CID110929129
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea
SMILESCSCc1ccc(NC(=O)NC(C)CO)cc1
InChIInChI=1S/C12H18N2O2S/c1-9(7-15)13-12(16)14-11-5-3-10(4-6-11)8-17-2/h3-6,9,15H,7-8H2,1-2H3,(H2,13,14,16)
InChIKeySNDZIJPFMLOBEJ-UHFFFAOYSA-N
XLogP2.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea
CID 111453411
1-(4-butan-2-ylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 11736822
1-(1-hydroxypropan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111617573
1-(4-butan-2-ylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 11149383
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
1-(3,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890307
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
2-[[4-(methylsulfanylmethyl)phenyl]methylamino]propan-1-ol
CID 165446376
1-(3-acetylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 47032107
N-[4-(methylcarbamoylamino)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 46518330
2-methyl-3-(methylamino)-N-[4-(methylsulfanylmethyl)phenyl]propanamide;hydrochloride
CID 119769549
3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid
CID 122079099

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea (CID 110929129) is 1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea is CSCc1ccc(NC(=O)NC(C)CO)cc1.
What is the InChIKey of 1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea?
The InChIKey is SNDZIJPFMLOBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9(7-15)13-12(16)14-11-5-3-10(4-6-11)8-17-2/h3-6,9,15H,7-8H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea?
1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea has a molecular weight of 254.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 110929129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).