1-(2-Methylbut-3-yn-2-yl)-3-phenylurea

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Basic information

CAS: 42785-81-9
Standard SMILES: C#CC(C)(C)NC(=O)Nc1ccccc1
InChIKey: AIDYKFYCUUWCBS-UHFFFAOYSA-N
Molecular formula: C12H14N2O
Average molar mass: 202.25 g/mol
Monoisotopic mass: 202.11061307

Names & identifiers

Preferred name: 1-(2-Methylbut-3-yn-2-yl)-3-phenylurea
IUPAC: 1-(2-methylbut-3-yn-2-yl)-3-phenylurea
English name: 1-(2-METHYLBUT-3-YN-2-YL)-3-PHENYLUREA
Molecular formula: C12H14N2O
Molecular weight: 202.25

Names & synonyms

1-(2-Methylbut-3-yn-2-yl)-3-phenylurea42785-81-9DTXSID20384495RefChem:223729DTXCID30335519HMS550B16Maybridge1_003030AKOS010651567CCG-241994N-(2-Methylbut-3-yn-2-yl)-N'-phenylureaUrea, N-(1,1-dimethyl-2-propyn-1-yl)-N'-phenyl-

Database identifiers

CAS: 42785-81-9
PubChem CID: 2806504
DTXSID: DTXSID20384495
Nikkaji: J3.368.505J

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 269

Physicochemical properties

Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

risk_code: 22-36
hazard_code: Xn
safety_code: 26

Related reactions

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Compound notes

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