1-(4-methylphenyl)-3-prop-2-ynylurea

C11H12N2O — CID 4840410

IUPAC1-(4-methylphenyl)-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C11H12N2O/c1-3-8-12-11(14)13-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3,(H2,12,13,14)
InChIKeyOHSOAMYXSOABOR-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.75
Rot. Bonds2

About 1-(4-methylphenyl)-3-prop-2-ynylurea

1-(4-methylphenyl)-3-prop-2-ynylurea (PubChem CID 4840410) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-prop-2-ynylurea
PubChem CID4840410
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name1-(4-methylphenyl)-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C11H12N2O/c1-3-8-12-11(14)13-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3,(H2,12,13,14)
InChIKeyOHSOAMYXSOABOR-UHFFFAOYSA-N
XLogP1.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Fluometuron
CID 16562
Siduron
CID 16116
Isoproturon
CID 36679
Fenuron
CID 7560
Desmethylfluometuron
CID 98771
Urea, N-(1-methylethyl)-N'-phenyl-
CID 29852
1-(3-Chloro-4-methylphenyl)-3-methylurea
CID 30967
1-Methyl-3-phenylurea
CID 13880
N-(4-Methylphenyl)urea
CID 12148
Atglistatin
CID 71699712
3,3'-(4-Methylbenzene-1,3-diyl)bis(1,1-dimethylurea)
CID 87146
Monodesmethylisoproturon
CID 182167

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-prop-2-ynylurea?
The IUPAC name of 1-(4-methylphenyl)-3-prop-2-ynylurea (CID 4840410) is 1-(4-methylphenyl)-3-prop-2-ynylurea.
What is the SMILES notation for 1-(4-methylphenyl)-3-prop-2-ynylurea?
The canonical SMILES for 1-(4-methylphenyl)-3-prop-2-ynylurea is C#CCNC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-prop-2-ynylurea?
The InChIKey is OHSOAMYXSOABOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-3-8-12-11(14)13-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3,(H2,12,13,14).
What are the key properties of 1-(4-methylphenyl)-3-prop-2-ynylurea?
1-(4-methylphenyl)-3-prop-2-ynylurea has a molecular weight of 188.23 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-prop-2-ynylurea is sourced from PubChem (CID 4840410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).