1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea

C14H22N2O2S — CID 111105028

IUPAC1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
SMILESCc1cccc(NC(=O)NCCSCCCO)c1C
InChIInChI=1S/C14H22N2O2S/c1-11-5-3-6-13(12(11)2)16-14(18)15-7-10-19-9-4-8-17/h3,5-6,17H,4,7-10H2,1-2H3,(H2,15,16,18)
InChIKeyKWJSJZKKKYEKEA-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.54
Rot. Bonds7

About 1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea

1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea (PubChem CID 111105028) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
PubChem CID111105028
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
SMILESCc1cccc(NC(=O)NCCSCCCO)c1C
InChIInChI=1S/C14H22N2O2S/c1-11-5-3-6-13(12(11)2)16-14(18)15-7-10-19-9-4-8-17/h3,5-6,17H,4,7-10H2,1-2H3,(H2,15,16,18)
InChIKeyKWJSJZKKKYEKEA-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethylphenyl)-3-(2-hydroxyethyl)urea
CID 47238057
1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607945
1-(2,3-dimethylphenyl)-3-(3-methylbutyl)urea
CID 47192192
2-(2,6-dimethylphenoxy)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 103767552
1-(2,3-dimethylphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881295
3-[2-(2-amino-3-methylanilino)ethylsulfanyl]propan-1-ol
CID 106309057
1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
CID 111105042
1-(2-bromo-3-methylphenyl)-3-(2-hydroxyethyl)urea
CID 75509502
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide
CID 106308543
1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 17263304
1-(2,3-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890295
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea (CID 111105028) is 1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea is Cc1cccc(NC(=O)NCCSCCCO)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea?
The InChIKey is KWJSJZKKKYEKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11-5-3-6-13(12(11)2)16-14(18)15-7-10-19-9-4-8-17/h3,5-6,17H,4,7-10H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea?
1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea has a molecular weight of 282.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea is sourced from PubChem (CID 111105028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).