[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea

C12H14N2O2 — CID 107578950

IUPAC[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
SMILESCc1cc(C#CCCO)cc(NC(N)=O)c1
InChIInChI=1S/C12H14N2O2/c1-9-6-10(4-2-3-5-15)8-11(7-9)14-12(13)16/h6-8,15H,3,5H2,1H3,(H3,13,14,16)
InChIKeyHCHZYJZDFMSLNP-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.22
Rot. Bonds2

About [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea

[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea (PubChem CID 107578950) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea.

Molecular Properties

Compound Name[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
PubChem CID107578950
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
SMILESCc1cc(C#CCCO)cc(NC(N)=O)c1
InChIInChI=1S/C12H14N2O2/c1-9-6-10(4-2-3-5-15)8-11(7-9)14-12(13)16/h6-8,15H,3,5H2,1H3,(H3,13,14,16)
InChIKeyHCHZYJZDFMSLNP-UHFFFAOYSA-N
XLogP1.22
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea
CID 107578948
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 107578159
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
CID 107578257
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 107578286
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide
CID 107578204
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
CID 107579194
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 107578294
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide
CID 107578185
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 107578023
3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
CID 115999769
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide
CID 107577873

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea?
The IUPAC name of [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea (CID 107578950) is [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea.
What is the SMILES notation for [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea?
The canonical SMILES for [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea is Cc1cc(C#CCCO)cc(NC(N)=O)c1.
What is the InChIKey of [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea?
The InChIKey is HCHZYJZDFMSLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9-6-10(4-2-3-5-15)8-11(7-9)14-12(13)16/h6-8,15H,3,5H2,1H3,(H3,13,14,16).
What are the key properties of [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea?
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea has a molecular weight of 218.26 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea is sourced from PubChem (CID 107578950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).