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

C14H22N2O2S — CID 111453411

IUPAC1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea
SMILESCCC(CCO)NC(=O)Nc1ccc(CSC)cc1
InChIInChI=1S/C14H22N2O2S/c1-3-12(8-9-17)15-14(18)16-13-6-4-11(5-7-13)10-19-2/h4-7,12,17H,3,8-10H2,1-2H3,(H2,15,16,18)
InChIKeyWAJKTZMUJKDVOD-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.83
Rot. Bonds7

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

1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea (PubChem CID 111453411) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea
PubChem CID111453411
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea
SMILESCCC(CCO)NC(=O)Nc1ccc(CSC)cc1
InChIInChI=1S/C14H22N2O2S/c1-3-12(8-9-17)15-14(18)16-13-6-4-11(5-7-13)10-19-2/h4-7,12,17H,3,8-10H2,1-2H3,(H2,15,16,18)
InChIKeyWAJKTZMUJKDVOD-UHFFFAOYSA-N
XLogP2.83
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111452689
1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea
CID 110929129
1-(4-ethoxyphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111452541
1-hexan-3-yl-3-(4-methylphenyl)urea
CID 134360432
1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
1-(1-ethylindol-6-yl)-3-(1-hydroxypentan-3-yl)urea
CID 111474945
1-(3-chloro-4-propan-2-yloxyphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111452995
1-(3-benzoylphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111453499
1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 111452609
1-(4-chlorophenyl)-3-[(3R)-1-[(4-chlorophenyl)carbamoylamino]pentan-3-yl]urea
CID 40625211
N-[4-(methylcarbamoylamino)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 46518330
3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid
CID 122079099

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea (CID 111453411) is 1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea is CCC(CCO)NC(=O)Nc1ccc(CSC)cc1.
What is the InChIKey of 1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea?
The InChIKey is WAJKTZMUJKDVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-12(8-9-17)15-14(18)16-13-6-4-11(5-7-13)10-19-2/h4-7,12,17H,3,8-10H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea?
1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea has a molecular weight of 282.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 111453411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).