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3-butyl-1-(3-cyano-4-methylphenyl)urea

3-butyl-1-(3-cyano-4-methylphenyl)urea

CAS: 329699-12-9

Formula: C13H17N3O

SMILES: CCCCNC(=O)NC1=CC(C#N)=C(C)C=C1

IUPAC: 3-butyl-1-(3-cyano-4-methylphenyl)urea

InChI: InChI=1S/C13H17N3O/c1-3-4-7-15-13(17)16-12-6-5-10(2)11(8-12)9-14/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16,17)

Composition: C (67.51%), H (7.41%), N (18.17%), O (6.92%)

Molar Mass: 231.299

Atom Count: 34

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 231.137162179
Formal Charge 0
FSP3 0.38
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 2
InChIKey CFKBCZHXVSOIDP-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 69.13
Topological Polar Surface Area 64.92
Polarizability 25.46
Ring Count 1
Rotatable Bond Count 4

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90% <2 Days 329699-12-9 $51.35-$86.31$51.35$63.37$86.31
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