1-(2,4-dimethylphenyl)-3-prop-2-ynylurea

C12H14N2O — CID 97180603

IUPAC1-(2,4-dimethylphenyl)-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C12H14N2O/c1-4-7-13-12(15)14-11-6-5-9(2)8-10(11)3/h1,5-6,8H,7H2,2-3H3,(H2,13,14,15)
InChIKeyLQMYLHMGNAQLEG-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.06
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-3-prop-2-ynylurea

1-(2,4-dimethylphenyl)-3-prop-2-ynylurea (PubChem CID 97180603) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-prop-2-ynylurea
PubChem CID97180603
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-(2,4-dimethylphenyl)-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C12H14N2O/c1-4-7-13-12(15)14-11-6-5-9(2)8-10(11)3/h1,5-6,8H,7H2,2-3H3,(H2,13,14,15)
InChIKeyLQMYLHMGNAQLEG-UHFFFAOYSA-N
XLogP2.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.06
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

1-(2,4-dimethylphenyl)-3-(3-oxobutyl)urea
CID 108895054
1-(2,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 5054028
1-(2,4-dimethylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 3766021
N,N'-bis(2,4-dimethylphenyl)oxamide
CID 3416969
1-ethyl-3-(2-ethynyl-4-methylphenyl)urea
CID 125480487
1-(2,4-dimethylphenyl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970080
1-[(2-bromophenyl)methyl]-3-(2,4-dimethylphenyl)urea
CID 108897860
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303
1-(2,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890301
1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3822404
1-[(2,5-difluorophenyl)methyl]-3-(2,4-dimethylphenyl)urea
CID 3714808
methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate
CID 75526025

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-prop-2-ynylurea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-prop-2-ynylurea (CID 97180603) is 1-(2,4-dimethylphenyl)-3-prop-2-ynylurea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-prop-2-ynylurea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-prop-2-ynylurea is C#CCNC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-prop-2-ynylurea?
The InChIKey is LQMYLHMGNAQLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-4-7-13-12(15)14-11-6-5-9(2)8-10(11)3/h1,5-6,8H,7H2,2-3H3,(H2,13,14,15).
What are the key properties of 1-(2,4-dimethylphenyl)-3-prop-2-ynylurea?
1-(2,4-dimethylphenyl)-3-prop-2-ynylurea has a molecular weight of 202.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-prop-2-ynylurea is sourced from PubChem (CID 97180603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).